Molecule ID: 70697814

IUPAC Name: (Z)-4-[(1S,2R,18S,20R)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-1-yl]-2-methylbut-2-enoic acid

Description: The molecule is an epoxide that is the 8,8a-epoxy derivative of morellic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a morellic acid.

SMILES: CC(C)=CCc1c2c(c(O)c3c1O[C@@]14[C@H]5OC(C)(C)[C@]1(C/C=C(/C)C(=O)O)C[C@H](C5=O)C1OC14C3=O)C=CC(C)(C)O2

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

InChI: InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)21(34)20-24(18)40-33-27-22(35)19(26-32(33,42-26)25(20)36)14-31(33,30(6,7)41-27)13-10-16(3)28(37)38/h8,10-12,19,26-27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,26?,27+,31+,32?,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 4.7