Molecule ID: 11201358

IUPAC Name: [(1R,2R,4S,6S,8S,9S,12S,13S,14S,16S,19S)-6,9,14-trihydroxy-10,14-dimethyl-5-methylidene-18-oxo-7,17,20-trioxahexacyclo[11.5.1.19,12.01,12.04,8.016,19]icos-10-en-2-yl] acetate

Description: The molecule is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound.

SMILES: C=C1[C@@H](O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@]13C(=O)O[C@H]4C[C@](C)(O)[C@H]([C@H]41)[C@@]31C=C(C)[C@]2(O)O1

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

InChI: InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12-,13+,14-,15-,16-,17-,19-,20-,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -1.6