Molecule ID: 121232687

IUPAC Name: (3S,3aS,5aR,5bR,7aS,10R,11aS,11bR,13aR,13bS)-5a,5b,8,8,10,11a,13b-heptamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

Description: The molecule is a hopanoid that consists of hop-22(29)-ene carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a hop-22(29)-ene.

SMILES: C=C(C)[C@H]1CC[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@H1][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/h21-26H,1,10-19H2,2-9H3/t21-,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 0.0 Ų
- LogP: 11.7