Steroids and derivatives
Ethynodiol, TRC
CAS: 1231-93-2 Molecular Formula: C20 H28 O2 Molecular Weight (g/mol): 300.44 Synonym: (3β,17α)-19-Norpregn-4-en-20-yne-3,17-diol,19-Nor-17α-pregn-4-en-20-yne-3β,17-diol (6CI,7CI,8CI),17α-Ethynyl-4-estrene-3β,17β-diol,17α-Ethynyl-4-oestrene-3β,17β-diol,3β-Hydroxylynestrenol,Ethinodiol,Ethynodiol,Etynodiol IUPAC Name: (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
Mesterolone, TRC
CAS: 1424-00-6 Molecular Formula: C20 H32 O2 Molecular Weight (g/mol): 304.47 Synonym: Androstan-3-one, 17-hydroxy-1-methyl-, (1α,5α,17β)-,5α-Androstan-3-one, 17β-hydroxy-1α-methyl- (6CI,7CI,8CI),(1α,5α,17β)-17-Hydroxy-1-methylandrostan-3-one,17β-Hydroxy-1α-methyl-5α-androstan-3-one,1α-Methyl-17β-hydroxy-5α-androstan-3-one,1α-Methyl-5α-androstan-17β-ol-3-one,1α-Methyl-5α-dihydrotestosterone,Androviron,MEST,Mesteranum,Mesterolone,Mestoranum,NSC 75054,Proviron,Provirone 25,SH 723,Testiwop IUPAC Name: (1S,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one SMILES: C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]12C
Betamethasone, TRC
CAS: 378-44-9 Molecular Formula: C22 H29 F O5 Molecular Weight (g/mol): 392.46 Synonym: Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl- (8CI),(11β,16β)-9-Fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione,9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione,9-Fluoro-16β-methylprednisolone,9α-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione,9α-Fluoro-11β,17α,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione,9α-Fluoro-16β-methyl-1,4-pregnadiene-11β,17α,21-triol-3,20-dione,9α-Fluoro-16β-methylprednisolone,Becort,Bedifos,Betacorlan,Betacortil,Betacortril,Betadexamethasone,Betametasone,Betamethasone,Betamethazone,Betapredol,Betasolon,Bethamethasone,Betnelan,Betsolan,Bifas,Celestan,Celestene,Celeston,Celestone,Cidoten,Colircusi betamida,Dermabet,Desacort-Beta,Ethamethasoneb,Flosteron,Flubenisolone,NSC 39470,Rinderon,Rinderon A,Sch 4831,Visubeta,β-Methasone,β-Methasone alcohol IUPAC Name: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Calcifediol, TRC
CAS: 19356-17-3 Molecular Formula: C27 H44 O2 Molecular Weight (g/mol): 400.64 Synonym: 1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-,9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3β,5Z,7E)- (9CI),9,10-Secocholesta-5,7,10(19)-triene-3β,25-diol (8CI),(εR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol,25-HCC,25-Hydroxycholecalciferol,25-Hydroxyl-vitamin D3,25-Hydroxyvitamin D,25-Hydroxyvitamin D3,5,6-cis-25-Hydroxyvitamin D3,Calcidiol,Calcifediol,Calderol,Cholecalciferol, 25-hydroxy-,Dedrogyl,Didrogyl,Hidroferol,Hy-D,Ro 8-8892,Rovimix Hy-D,U 32070E IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C
Altrenogest, TRC
CAS: 850-52-2 Molecular Formula: C21 H26 O2 Molecular Weight (g/mol): 310.43 Synonym: Estra-4,9,11-trien-3-one, 17-hydroxy-17-(2-propenyl)-, (17β)- (9CI),Estra-4,9,11-trien-3-one, 17α-allyl-17-hydroxy- (7CI,8CI),(17β)-17-Hydroxy-17-(2-propen-1-yl)estra-4,9,11-trien-3-one,A 35957,Allyltrenbolone,Altrenogest,DRC 6246,Matrix,Matrix (progestogen),R 2267,RU 2267,Regumate IUPAC Name: (8S,13S,14S,17R)-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC=C
Drospirenone, TRC
CAS: 67392-87-4 Molecular Formula: C24 H30 O3 Molecular Weight (g/mol): 366.49 Synonym: Drospirenone,3-Oxo-6a,7a,15a,16a-tetrahydro-3'H,3' 'H-dicyclopropa[6,7:15,16]-17a-pregn-4-en-21,17-carbolactone,Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (2'S,6R,7R,8R,9S,10R,13S,14S,15S,16S)-,Spiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, [6R-(6α,7α,8β,9α,10β,13β,14α,15α,16α,17β)]-,1,2-Dihydrospirorenone,17β-Hydroxy-6β,7β:15β,16β-dimethylene-3-oxo-17α-pregn-4-ene-21-carboxylic acid γ-lactone,3-Oxo-6β,7β:15β,16β-dimethylene-17α-pregn-4-en-21,17-carbolactone,6β,7β:15β,16β-Dimethylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone,BRN 4765500,CCRIS 6523,Dihydrospirorenone,Drospirenona,ZK 30595 IUPAC Name: (1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione SMILES: C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7
Allotetrahydrocorticosterone, TRC
CAS: 600-63-5 Molecular Formula: C21H34O4 Molecular Weight (g/mol): 350.49 Synonym: (3alpha,5alpha,11beta)-3,11,21-Trihydroxypregnan-20-one,3alpha,11beta,21-Trihydroxy-5alpha-pregnan-20-one,3alpha,5alpha-Tetrahydrocorticosterone,5alpha-Pregnane-3alpha,11beta,21-triol-20-one,5alpha-THB,5alpha-Tetrahydrocorticosterone,3alpha,11beta,21-Trihydroxy-5alpha-pregnan-20-one; IUPAC Name: 1-[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone SMILES: C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
Ostreasterol, TRC
CAS: 474-63-5 Molecular Formula: C28 H46 O Molecular Weight (g/mol): 398.66 Synonym: 24-Methylenecholesterol,NSC 232664,24-Methylene-cholesterol,24-Methylenecholest-5-en-3β-ol,(3β)-ergosta-5,24(28)-dien-3-ol,Ostreasterol IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol SMILES: CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Paricalcitol, TRC
CAS: 131918-61-1 Molecular Formula: C27 H44 O3 Molecular Weight (g/mol): 416.64 Synonym: (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol,(1alpha,3beta,7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol,19-Nor-1,25- IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol SMILES: C[C@@]12[C@](\C(=C\C=C3C[C@@H](O)C[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](/C=C/[C@@H](C(C)(C)O)C)C)[H])[H]
Estratetraenol, TRC
CAS: 1150-90-9 Molecular Formula: C18 H22 O Molecular Weight (g/mol): 254.37 Synonym: Estra-1,3,5(10),16-tetraen-3-ol,Compound 742 IUPAC Name: (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC=C2
Fluasterone, TRC
CAS: 112859-71-9 Molecular Formula: C19 H27 F O Molecular Weight (g/mol): 290.42 Synonym: (16α)-Fluoro-5-androsten-17-one; IUPAC Name: (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]34C)[C@@H]1C[C@@H](F)C2=O
Arimistane, TRC
CAS: 1420-49-1 Molecular Formula: C19H24O2 Molecular Weight (g/mol): 284.39 Synonym: Androsta-3,5-diene-7,17-dione,Arimistane,NSC 134910,Androst-3,5-diene-7,17-dione IUPAC Name: (8R,9S,10R,14S)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione SMILES: CC12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4C=CCC[C@]34C
Alfacalcidol, TRC
CAS: 41294-56-8 Molecular Formula: C27 H44 O2 Molecular Weight (g/mol): 400.64 Synonym: Alfacalcidol,(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1α,3β-diol,1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3R)-,9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, (1α,3β,5Z,7E)- (9CI),(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-Dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol,(1S)-Hydroxycalciol,1-Hydroxycholecalciferol,1-Hydroxyvitamin D3,1α(OH)D3,1α-Hydroxycholecalciferol,1α-Hydroxyvitamin D3,Alfarol,Alpha D3,Alphacalcidol,Alpharol,Bondiol,EinsAlpha,Etalpha,Oxydevit,Tevabone,Un Alfa,Un Alpha,α-Calcidol IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C
Meprednisone, TRC
CAS: 1247-42-3 Molecular Formula: C22 H28 O5 Molecular Weight (g/mol): 372.45 Synonym: Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16β)-,Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16β-methyl- (6CI,7CI,8CI),(16β)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione,16β-Methylprednisone,17,21-Dihydroxy-16β-methylpregna-1,4-diene-3,11,20-trione,Beta,Betalone,Betanisona,Betapar,Betapred,Bitanisone,Deltacortene Beta,Deltisona B,Lepicortin-Beta,Meprednisone,Methylprednisone,NSC 527579,Sch 4358,Dexamethasone Imp. J (EP) IUPAC Name: (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
Calcitriol, TRC
CAS: 32222-06-3 Molecular Formula: C27 H44 O3 Molecular Weight (g/mol): 416.64 Synonym: Calcitriol,(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3beta,25-triol,1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-,9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1α,3β,5Z,7E)- (9CI),(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol,(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trienetriol,1,25-Dihydroxycholecalciferol,1,25-Dihydroxyvitamin D,1,25-Dihydroxyvitamin D3,1a,25-Dihydroxyvitamin D3,1α,25-(OH)2D3,1α,25-Dihydroxycholecalciferol,1α,25-Dihydroxyvitamin D3,1α,25-Hydroxyl-vitamin D3,Calcijex,DN 101,Dihydroxyvitamin D3,Panbonis,Ro 21-5535,Rocaltrol,Silkis,Solbone P,Soltriol,Topitriol,Toptriol IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)C[C@H](O)C3=C)\CCC[C@]12C