Molecule ID: 10326614

IUPAC Name: [(1S,2S,5S,6R,7R,9S,10S,18R)-18-hydroxy-2,6,10-trimethyl-16-oxo-5,9-di(propanoyloxy)-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl propanoate

Description: The molecule is a sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has a role as an acyl-CoA:cholesterol acyltransferase 2 inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a sesquiterpenoid, a member of pyridines and a carboxylic ester.

SMILES: CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CC

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

InChI: InChI=1S/C34H43NO10/c1-7-25(36)41-18-33(5)22-16-24(44-27(38)9-3)34(6)30(32(22,4)13-12-23(33)43-26(37)8-2)29(39)28-21(45-34)15-20(42-31(28)40)19-11-10-14-35-17-19/h10-11,14-15,17,22-24,29-30,39H,7-9,12-13,16,18H2,1-6H3/t22-,23+,24+,29+,30-,32+,33+,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 3.9