Molecule ID: 70680266

IUPAC Name: [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

Description: The molecule is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.

SMILES: C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](O)C[C@@H]1C

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

InChI: InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 5.0