Molecule ID: 10530497

IUPAC Name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(4E,6E,8E)-10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

Description: The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as a metabolite and an antineoplastic agent. It is a tricyclic triterpenoid, an enone, a dioxo monocarboxylic acid and an acetate ester. It is a conjugate acid of a globostellatate A(1-).

SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(\C)C(=O)/C=C/C(C)=C/C=C/C(C)(C)O)C(=O)C[C@@H]23)[C@@]1(C)C(=O)O

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

InChI: InChI=1S/C32H44O7/c1-19(10-9-15-29(4,5)38)11-12-22(34)20(2)27-23(35)18-25-30(6)17-14-26(39-21(3)33)32(8,28(36)37)24(30)13-16-31(25,27)7/h9-12,15,24-26,38H,13-14,16-18H2,1-8H3,(H,36,37)/b12-11+,15-9+,19-10+,27-20+/t24-,25+,26-,30+,31+,32-/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 5.1