Molecule ID: 16109792

IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3,10-triacetyloxy-9-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@@H](O)[C@H](OC(C)=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@@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][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][#Branch1][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/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(35)26(30)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25-,26+,27+,28-,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: 4.4