Molecule ID: 11284033

IUPAC Name: [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-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 an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a secondary alcohol and a diol.

SMILES: C=CC(=C)[C@@H](O)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@@H1][Branch1][C][O][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/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 4.1