Molecule ID: 12314056

IUPAC Name: (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol

Description: The molecule is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has a role as a metabolite. It is a 17alpha-hydroxy steroid, an oxaspiro compound, an organic heterohexacyclic compound, a sapogenin and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a spirostan.

SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C

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

InChI: InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 4.4