Molecule ID: 91826548

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

Description: The molecule is a bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has a role as a bacterial metabolite. It is a hopanoid and a member of adenosines.

SMILES: CC(CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12

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

InChI: InChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23?,24?,25-,26+,27-,28+,29+,31+,32+,35+,37-,38-,39+,40+/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 9.6