Molecule ID: 49866383

IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-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,23R stereoisomer). It is less calcemic towards the vitamin D nuclear receptor than 1alpha,25-dihydroxyvitamin D3 in vivo. It is a member of oxolanes and a hydroxycalciol. 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+/m1/s1

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