Molecule ID: 10699688

IUPAC Name: (E)-4-[(1R,2R,21R,23S)-20-ethoxy-16-hydroxy-8,8,12,25,25-pentamethyl-5-(2-methylbut-3-en-2-yl)-18,22-dioxo-3,7,24-trioxaheptacyclo[19.4.1.02,19.02,23.04,17.06,15.09,14]hexacosa-4(17),5,12,15-tetraen-23-yl]-2-methylbut-2-enoic acid

Description: The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heteroheptacyclic compound, an oxo monocarboxylic acid, a cyclic ether, a cyclic ketone, a bridged compound and an alpha,beta-unsaturated monocarboxylic acid.

SMILES: C=CC(C)(C)c1c2c(c(O)c3c1OC(C)(C)C1CCC(C)=CC31)C(=O)C1C(OCC)[C@H]3C[C@@H]4C(C)(C)O[C@](C/C=C(\C)C(=O)O)(C3=O)[C@]14O2

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

InChI: InChI=1S/C40H50O9/c1-11-36(5,6)28-32-25(21-17-19(3)13-14-23(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)22-18-24-38(9,10)49-39(34(22)43,16-15-20(4)35(44)45)40(24,27)48-33(26)28/h11,15,17,21-24,27,31,41H,1,12-14,16,18H2,2-10H3,(H,44,45)/b20-15+/t21?,22-,23?,24-,27?,31?,39-,40-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 6.3