Molecule ID: 5281104

IUPAC Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

Description: The molecule is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2.

SMILES: C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C

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

InChI: InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

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