Molecule ID: 50908215

IUPAC Name: [(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Description: The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a butenolide, a tetracyclic triterpenoid and an acetate ester.

SMILES: CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)C=CC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

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

InChI: InChI=1S/C29H44O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h13,17,19-23H,8-12,14-16H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 7.4