Molecule ID: 139291714

IUPAC Name: 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone

Description: The molecule is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, an epoxy steroid, a 20-oxo steroid and a methyl ketone. It derives from a 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.

SMILES: CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C

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

InChI: InChI=1S/C27H40O8/c1-13(29)27-20(35-27)11-18-16-5-4-14-10-15(6-8-25(14,2)17(16)7-9-26(18,27)3)33-24-23(32)22(31)21(30)19(12-28)34-24/h4,15-24,28,30-32H,5-12H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25-,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 1.3