Molecule ID: 127362

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

Description: The molecule is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a primary amino compound and a pentol.

SMILES: C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12

SELFIES: [C][C@H1][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][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/C36H65NO5/c1-20-11-15-34(6)25(32(20,3)4)14-18-36(8)27(34)10-9-26-33(5)16-12-22(23(33)13-17-35(26,36)7)21(2)28(39)30(41)31(42)29(40)24(38)19-37/h20-31,38-42H,9-19,37H2,1-8H3/t20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,30+,31-,33-,34-,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 7.2