Molecule ID: 16109795

IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate

Description: The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.

SMILES: C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

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

InChI: InChI=1S/C28H40O8/c1-8-10-24(32)35-20-14-21-25(33-18(5)29)36-26(34-19(6)30)28(21)22(15-20)27(7,12-11-16(3)9-2)17(4)13-23(28)31/h9,14,17,20,22-23,25-26,31H,2-3,8,10-13,15H2,1,4-7H3/t17-,20+,22+,23+,25+,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 4.8