Molecule ID: 9547450

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Description: The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.

SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

SELFIES: [C][=C][/C][=Branch2][Ring2][=Branch2][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][O]

InChI: InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 3.9