Molecule ID: 44421647

IUPAC Name: (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

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 tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.

SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 6.5