Molecule ID: 122391243

IUPAC Name: (3aR,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-3-propan-2-ylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysene

Description: The molecule is a triterpenoid that consists of hop-21-ene carrying an additional methyl substituent at the 2beta-position. It derives from a hop-21(22)-ene.

SMILES: CC(C)=C1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)C[C@H](C)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21,23-26H,10-19H2,1-9H3/t21-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 11.0