Molecule ID: 24779632

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

Description: The molecule is a vitamin D that is 19-norcalcitriol carring an additional 3-hydroxypropyl substituent at position 2. A synthetic analogue of vitamin D, it exhibits anticancer properties. It has a role as an antineoplastic agent and an angiogenesis modulating agent. It is a tetrol, an olefinic compound, a vitamin D and a seco-cholestane.

SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C(CCCO)[C@H](O)C3)CCC[C@]12C

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

InChI: InChI=1S/C29H50O4/c1-20(8-5-15-28(2,3)33)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(31)23(10-7-17-30)27(32)19-21/h11-12,20,23-27,30-33H,5-10,13-19H2,1-4H3/b21-11?,22-12+/t20-,23?,24-,25+,26-,27-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 5.1