Molecule ID: 132274118

IUPAC Name: (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1S)-1-[(2S,5S)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]ethyl]-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 is a synthetic analogue of vitamin D3 which contains an oxolane ring and exhibits weak vitamin D receptor agonist activity. It has a role as a vitamin D receptor agonist. It is a hydroxycalciol, a member of oxolanes and a member of D3 vitamins.

SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)[C@@H]4CC[C@@H](C(C)(C)O)O4)CC[C@@H]23)C[C@@H](O)C[C@H]1O

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

InChI: InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24+,25-,26-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 4.3