Molecule ID: 16109794

IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-9,10-dihydroxy-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, a secondary alcohol and a diol.

SMILES: C=CC(=C)CC[C@]1(C)[C@H](C)[C@@H](O)[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@@H1][Branch1][C][O][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][Ring2][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/C28H40O9/c1-8-10-22(31)36-19-13-20-25(34-17(5)29)37-26(35-18(6)30)28(20)21(14-19)27(7,12-11-15(3)9-2)16(4)23(32)24(28)33/h9,13,16,19,21,23-26,32-33H,2-3,8,10-12,14H2,1,4-7H3/t16-,19+,21+,23-,24+,25+,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 3.8