Molecule ID: 101124564

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

Description: The molecule is a hopanoid that consists of hopan-22-ol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid, a tertiary alcohol and a pentacyclic triterpenoid. It derives from a hopan-22-ol.

SMILES: C[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5CC[C@]43C)[C@@]2(C)C1

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

InChI: InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,28+,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 10.1