Molecule ID: 10098083

IUPAC Name: (1R,2S,13S,16S,17S,19R,20R,22S,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol

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 heterooctacyclic compound, an epoxide, a tertiary alcohol and a cyclic acetal.

SMILES: CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34C(=CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)O[C@@H]2C(C)(C)O1

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

InChI: InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.2 Ų
- LogP: 4.9