Molecule ID: 118796927

IUPAC Name: (2S,5R)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,5-diol

Description: The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol 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)CC[C@@H](O)C(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@@H1][Branch1][C][O][C][Branch1][C][C][C]

InChI: InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 5.0