| 2D Structure | |
| CID | 5283748 |
| Target | ESR1 , NR3C1 , TDP1 , Thrb |
| IUPAC Name | (3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol |
| InChI | InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1 |
| InChI Key | FCKJYANJHNLEEP-XRWYNYHCSA-N |
| Canonical SMILES | CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C |
| Isomeric SMILES | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.6 |
| synonyms | ['SECALCIFEROL', '55721-11-4', 'Osteo D', '(24R)-Hydroxycalcidiol', 'Secalciferolum', '24(R),25-Dihydroxyvitamin D3', '24(R),25-Dihydroxycholecalciferol', 'Secalciferolum [INN-Latin]', 'CCRIS 8678', 'Secalciferol [USAN:INN:BAN]', 'CHEBI:28818', 'Osteo D (TN)', '460029IUDA', '24(r),25-(oh)2d3', '(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol', 'SECALCIFEROL [INN]', 'SECALCIFEROL [JAN]', 'SECALCIFEROL [USAN]', 'Ro 21-5816', '(24R),25-Dihydroxyvitamin D3', '(3S,5Z,7E,24R)-9,10-secocholesta-5,7,10-triene-3,24,25-triol', '24R,25(OH)2D3', '(24R)-24,25-dihydroxycholecalciferol', '24, 25-DIHYDROXYCHOLECALCIFEROL', '(24R)-24,25-dihydroxycalciol', '(3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol', '(5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-3beta,24,25-triol', 'Secalciferolum (INN-Latin)', '(5Z,7E,24R)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-3B,24,25-TRIOL', '9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (3beta,5Z,7E,24R)-', '2,3-HEPTANEDIOL, 2-METHYL-6-((1R,3AS,4E,7AR)-OCTAHYDRO-4-((2Z)-2-((5S)-5-HYDROXY-2-METHYLENECYCLOHEXYLIDENE)ETHYLIDENE)-7A-METHYL-1H-INDEN-1-YL)-, (3R,6R)-', '(3R,6R)-6-((1R,3aS,4E,7aR)-4-((2Z)-2-((5S)-5-hydroxy-2-methylidenecyclohexylidene)ethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-methylheptane-2,3-diol', '(3R,5Z,7E,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol', '(3R)-6-((4E,7aR)-4-((2Z)-2-((5S)-5-hydroxy-2-methylene-cyclohexylidene)ethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl)-2-methyl-heptane-2,3-diol', '(3R)-6-[(4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol', '24R,25-Dihydroxyvitamin D3', 'K-DR', '(24R)-24,25-dihydroxyvitamin D3', '24r,25-Dihydroxycholecalciferol', '24,25-dihydroxyvitamin D3', 'MFCD00941417', '(24R)-24,25-dihydroxyvitamin D3 / (24R)-24,25-dihydroxycholecalciferol', '(5Z,7E)-(3S,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24,25-triol', '24,25 Dihydroxyvitamin D3', 'UNII-460029IUDA', 'NCGC00161328-03', 'C07712', 'SCHEMBL3597', 'BSPBio_001409', 'BML2-E04', 'Secalciferol (JAN/USAN/INN)', 'CHEMBL1590076', 'CHEBI:108603', 'FCKJYANJHNLEEP-XRWYNYHCSA-N', 'HMS1361G11', 'HMS1791G11', 'HMS1989G11', 'HMS3402G11', 'LMST03020273', 'AKOS025312292', 'CS-0929', 'IDI1_033879', 'NCGC00161328-01', 'FS158458', 'HY-32343', 'MS-27261', '24R,25-Dihydroxyvitamin D3 (Secalciferol)', 'D00628', 'BRD-K02965577-001-03-4', 'Q27103914', '(24R)-24,25-Dihydroxyvitamin D3, >=98% (vitamin + pre-vitamin, HPLC)', '9,10-Secocholesta-5,7,10-triene-3,24,25-triol, (3S,5Z,7E,24R)-', '(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptane-2,3-diol'] |
From Pubchem