Molecule ID: 71306335

IUPAC Name: (1R,2S,3'S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3',16-diol

Description: The molecule is a sapogenin that is spirosolane substituted by hydroxy groups at positions 3, 23 and 27 (the 3beta,5alpha,22alpha,23S,25S stereoisomer). It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an azaspiro compound, a 3beta-hydroxy steroid, an oxaspiro compound and a sapogenin.

SMILES: C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12NC[C@@H](CO)C[C@@H]2O

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

InChI: InChI=1S/C27H45NO4/c1-15-24-22(32-27(15)23(31)10-16(14-29)13-28-27)12-21-19-5-4-17-11-18(30)6-8-25(17,2)20(19)7-9-26(21,24)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 82.0 Ų
- LogP: 4.0