Molecule ID: 46938678

IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

Description: The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.

SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@@](C)(O)CCCC(C)C

SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 6.2