Molecule ID: 9984208

IUPAC Name: (1S,2R,5S,7S,8R,9R,11S,12S,15S)-1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol

Description: The molecule is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol.

SMILES: CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O

SELFIES: [C][C][Branch1][C][C][=C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][O][C@H1][C][C][C@@][Branch1][C][C][C@@][Branch1][C][O][Branch2][Ring1][O][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Ring1][N][Ring2][Ring1][C][C][C@][Ring2][Ring1][#Branch1][O][C@@H1][Ring1][Ring1][C@@H1][Ring2][Ring1][N][O]

InChI: InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.2 Ų
- LogP: 4.5