Molecule ID: 10603973

IUPAC Name: (E)-4-[(1R,2R,21R,23S)-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),5,9(14),10,12,15,19-heptaen-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 a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.

SMILES: C=CC(C)(C)c1c2c(c(O)c3c1OC(C)(C)c1ccc(C)cc1-3)C(=O)C1=C[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][#Branch1][Ring1][=N][C][=Branch1][C][=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][Ring2][Ring1][S][O][Ring2][Ring2][Branch2]

InChI: InChI=1S/C38H40O8/c1-10-34(4,5)27-30-25(21-15-18(2)11-12-22(21)35(6,7)44-30)29(40)26-28(39)23-16-20-17-24-36(8,9)46-37(32(20)41,14-13-19(3)33(42)43)38(23,24)45-31(26)27/h10-13,15-16,20,24,40H,1,14,17H2,2-9H3,(H,42,43)/b19-13+/t20-,24+,37+,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 6.6