(1S)-Calcitriol

cis-(1S,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

Also Known As: (1S)-Calcitriol|calcitriol|Calcitriol Impurity 7|1alpha,25(OH)2-3epi-D3|3-Epi-1alpha,25(OH)2D3|1alpha,25(OH)2-3-Epi-D3|1-alpha,25-Dihydroxy-3-epi Vitamin D3|1alpha,25-Dihydroxy-3-epivitamin D3|1alpha,25-(OH)2-D3(3alpha)|1alpha,25-dihydroxy-3-epi-vitamin D3|HY-10002A|1?,25-Dihydroxy-3-epi-vitamin-D3|3-epi-1alpha,25-Dihydroxyvitamin D3|1beta,25-Dihydroxy-3-epi-vitamin D3|(3S)-1alpha,25-Dihydroxycholecalciferol|(3alpha)-1alpha,25-Dihydroxycholecalciferol|(1s,3s,5z,7e,14beta,17alpha)-9,10-Secocholesta-5,7,10-Triene-1,3,25-Triol|(1S,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|N0001-011129|(1S,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|(5Z,7E)-(1S,3S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol|(1S,3S,5Z,7E)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol|1alpha,25-dihydroxy-3-epivitamin D3 / 1alpha,25-dihydroxy-3-epicholecalciferol|(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1alpha,3alpha,25-triol|(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol|(1S,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol|1alpha,25-Dihydroxy-3-epi-vitamin-D3; 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]-, (1S,3S,5Z)-; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1a,3a,5Z,7E)- (9CI); (1S,3S,5Z)-4-Methylene-|3EV

Molecular Formula	C27H44O3
Molecular Weight	416.32904 g/mol
LogP	5.7047
Topological Polar Surface Area	60.69 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	3
Rotatable Bonds	6
Exact Mass	416.32904
Monoisotopic Mass	416.32904
Heavy Atoms	30
Complexity	682.712

Chemical Identifiers

CAS Number	61476-45-7
SMILES	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C