Molecule ID: 9547517

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

Description: The molecule is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.

SMILES: C=C1/C(=C\C=C2/CCC[C@]3(COC(C)=O)[C@@H]([C@H](C)CCCC(C)C)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][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][#C][O]

InChI: InChI=1S/C29H46O4/c1-19(2)8-6-9-20(3)26-13-14-27-23(10-7-15-29(26,27)18-33-22(5)30)11-12-24-16-25(31)17-28(32)21(24)4/h11-12,19-20,25-28,31-32H,4,6-10,13-18H2,1-3,5H3/b23-11+,24-12-/t20-,25-,26-,27+,28+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 6.0