Molecule ID: 101274325

IUPAC Name: (2S,3R,4R,7R)-7-[(3R,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]octane-1,2,3,4-tetrol

Description: The molecule is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol 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 bacteriohopane-32,33,34,35-tetrol.

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@H](C)CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[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][Ring2][S][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][O][C][C@@][Ring2][Ring1][S][Branch1][C][C][C][Ring2][Ring2][#Branch1]

InChI: InChI=1S/C36H64O4/c1-22-19-32(3,4)28-15-18-36(8)30(34(28,6)20-22)12-11-29-33(5)16-13-24(25(33)14-17-35(29,36)7)23(2)9-10-26(38)31(40)27(39)21-37/h22-31,37-40H,9-21H2,1-8H3/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,33+,34+,35-,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 9.4