Molecule ID: 46918651

IUPAC Name: 3-[(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]pyrrole-2,5-dione

Description: The molecule is a terpene alkaloid with a tirucallane skeleton isolated from Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a terpene alkaloid, a tetracyclic triterpenoid, a cyclic terpene ketone and a member of maleimides.

SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=CC(O)=NC5=O)CC[C@]4(C)C3=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@@][Branch1][C][C][C@H1][Branch1][N][C][=C][C][Branch1][C][O][=N][C][Ring1][=Branch1][=O][C][C][C@][Ring1][=N][Branch1][C][C][C][Ring2][Ring1][C][=C][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.2 Ų
- LogP: 4.5