Molecule ID: 9547273

IUPAC Name: (3R)-3-[(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]butanoic acid

Description: The molecule is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate.

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

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

InChI: InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 3.4