Molecule ID: 70697806

IUPAC Name: methyl (1S,12R,13S,14S,16S,17E,18S)-12-acetyloxy-18-benzoyloxy-16-hydroxy-17-(2-methoxy-2-oxoethylidene)-13,14-dimethyl-3,6,8,15-tetraoxapentacyclo[12.2.2.11,4.05,9.011,19]nonadeca-4(19),5(9),10-triene-16-carboxylate

Description: The molecule is an organic heteropentacyclic compound found in Kadsura philippinensis. A homolignan that has been found to exhibit mild cytotoxicity against human KB and Hela tumor cells. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, an oxacycle, an acetate ester and a methyl ester.

SMILES: COC(=O)/C=C1/[C@H](OC(=O)c2ccccc2)[C@@]2(C)O[C@](O)(C(=O)OC)[C@@]13COc1c4c(cc(c13)[C@H](OC(C)=O)[C@@H]2C)OCO4

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

InChI: InChI=1S/C31H30O13/c1-15-23(42-16(2)32)18-11-20-24(41-14-40-20)25-22(18)30(13-39-25)19(12-21(33)37-4)26(43-27(34)17-9-7-6-8-10-17)29(15,3)44-31(30,36)28(35)38-5/h6-12,15,23,26,36H,13-14H2,1-5H3/b19-12-/t15-,23+,26-,29-,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: 2.2