Molecule ID: 50909889

IUPAC Name: benzyl N-[2-[(2S,3R,4S,5S,6R)-4-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyloxan-2-yl]oxyethyl]carbamate

Description: The molecule is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbamate ester.

SMILES: CO[C@H]1[C@@H](OCCN=C(O)OCc2ccccc2)O[C@H](C)[C@@H](N=C(O)CC(C)(C)O)[C@@H]1O

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

InChI: InChI=1S/C22H34N2O8/c1-14-17(24-16(25)12-22(2,3)28)18(26)19(29-4)20(32-14)30-11-10-23-21(27)31-13-15-8-6-5-7-9-15/h5-9,14,17-20,26,28H,10-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,17-,18+,19-,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: 0.6