Molecule ID: 16736470

IUPAC Name: [(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate

Description: The molecule is a steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.

SMILES: CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O

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

InChI: InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 1.7