Molecule ID: 70697836

IUPAC Name: [(1S)-1-[(2R)-4-oxo-3-oxabicyclo[3.1.1]heptan-2-yl]-1-[(9R,13R,16S,17R)-8,8,13,17-tetramethyl-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-16-yl]ethyl] acetate

Description: The molecule is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.

SMILES: CC(=O)O[C@](C)([C@@H]1OC(=O)C2CC1C2)[C@H]1CC[C@@]2(C)C3=C(C=C4C=CC(=O)OC(C)(C)[C@@H]4CC3)CC[C@]12C

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

InChI: InChI=1S/C32H42O6/c1-18(33)37-32(6,27-21-16-22(17-21)28(35)36-27)25-12-14-30(4)24-9-8-23-19(7-10-26(34)38-29(23,2)3)15-20(24)11-13-31(25,30)5/h7,10,15,21-23,25,27H,8-9,11-14,16-17H2,1-6H3/t21?,22?,23-,25+,27-,30+,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 78.9 Ų
- LogP: 5.1