Molecule ID: 5283756

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

Description: The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).

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

InChI: InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 3.9