Molecule ID: 10722982

IUPAC Name: (E)-4-[(1R,2R,21R,23S)-16-hydroxy-20-methoxy-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-hexaen-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 and an oxo monocarboxylic acid.

SMILES: C=CC(C)(C)c1c2c(c(O)c3c1OC(C)(C)c1ccc(C)cc1-3)C(=O)C1C(OC)[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][Branch1][Ring1][O][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][#Branch2]

InChI: InChI=1S/C39H44O9/c1-11-35(4,5)27-31-24(20-16-18(2)12-13-22(20)36(6,7)46-31)28(40)25-29(41)26-30(45-10)21-17-23-37(8,9)48-38(33(21)42,15-14-19(3)34(43)44)39(23,26)47-32(25)27/h11-14,16,21,23,26,30,40H,1,15,17H2,2-10H3,(H,43,44)/b19-14+/t21-,23-,26?,30?,38-,39-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 6.2