Molecule ID: 53355687

IUPAC Name: (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-prop-1-en-2-yl-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylic acid

Description: The molecule is a triterpenoid of the nor-ceanothane-type isolated from the roots of Breynia fruticosa and has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteroheptacyclic compound, an epoxide, a terpene lactone, a monocarboxylic acid and a triterpenoid.

SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]34C(=O)O[C@]5(CC[C@@H]3[C@@H]12)[C@@]4(C)CC[C@]12O[C@]51[C@@H](C)CC2(C)C

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

InChI: InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.1 Ų
- LogP: 5.3