Molecule ID: 11828024

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

Description: The molecule is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by acetyl groups. It has a role as a metabolite and an acyl-CoA:cholesterol acyltransferase 2 inhibitor. It is a sesquiterpenoid and an organic heterotetracyclic compound.

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

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

InChI: InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 2.5