Molecule ID: 16043216

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-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 is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.

SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]2(C)C[C@H](CC(C)(C)O)CO2)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][Ring1][#Branch1][C][C][C@@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][O][Ring1][O][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][O]

InChI: InChI=1S/C28H44O4/c1-18-21(13-22(29)14-24(18)30)9-8-20-7-6-12-27(4)23(20)10-11-25(27)28(5)16-19(17-32-28)15-26(2,3)31/h8-9,19,22-25,29-31H,1,6-7,10-17H2,2-5H3/b20-8+,21-9-/t19-,22+,23-,24-,25-,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.9 Ų
- LogP: 3.7