Molecule ID: 9547311

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-[(2R)-2-hydroxy-3-methylbutoxy]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 hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It derives from a calciol.

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

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

InChI: InChI=1S/C26H42O4/c1-16(2)25(29)15-30-18(4)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)17(20)3/h8-9,16,18,21-25,27-29H,3,6-7,10-15H2,1-2,4-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 3.9