Molecule ID: 9547612

IUPAC Name: (1R,2R,3R,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]-2-(4-hydroxybutoxy)-4-methylidenecyclohexane-1,3-diol

Description: The molecule is a hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has a role as a metabolite. It is a member of D3 vitamins, a hydroxycalciol and a tetrol. It derives from a calcitriol.

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

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

InChI: InChI=1S/C31H52O5/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,32-35H,2,6-11,14-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 90.2 Ų
- LogP: 4.7