Molecule ID: 56601655

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

Description: The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a butenolide, a cyclic terpene ketone and a tirucallane triterpenoid.

SMILES: CC(C)=C[C@@H]1C=C([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1

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

InChI: InChI=1S/C30H42O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-17,19,21-22,24H,9-15H2,1-7H3/t19-,21+,22+,24+,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 7.1