Molecule ID: 16091865

IUPAC Name: [(1S,2S,3R,8S,9S,10R,12S)-2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate

Description: The molecule is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.

SMILES: C=C(C=O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@]34CCCC(C)(C)[C@H]3[C@H](O)[C@@]2(C1)C(=O)OC4

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

InChI: InChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.5