Molecule ID: 10478755

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

Description: The molecule is a hydroxycalciol, an oxocalciol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a human metabolite.

SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(O)C(=O)C(C)(C)O)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][C][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][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/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 3.3