Molecule ID: 72551428

IUPAC Name: (5R,9R,10R,13S,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Description: The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.

SMILES: CC(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C

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

InChI: InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,28+,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.7 Ų
- LogP: 6.4