Molecule ID: 88994736

IUPAC Name: (2S)-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-2,4,5-triol

Description: The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.

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(O)C(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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][C]

InChI: InChI=1S/C27H44O4/c1-17(2)25(30)23(29)16-27(5,31)24-13-12-22-19(7-6-14-26(22,24)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-25,28-31H,3,6-8,11-16H2,1-2,4-5H3/b19-9+,20-10-/t21-,22-,23?,24-,25?,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 4.0