Molecule ID: 50909890

IUPAC Name: [(2R,3R,4S,5R,6S)-3-[(3-hydroxy-3-methylbutanoyl)amino]-5-methoxy-2-methyl-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-4-yl] benzoate

Description: The molecule is a doubly-protected aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having a methyl substituent at C-2, a 3-hydroxy-3-methylbutanamide group at C-4, a benzoyl protecting group at C-3 and a benzyloxycarbonyl (Z)-protected aminoethyl group at C-1 It derives from a D-galactopyranose.

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]1OC(=O)c1ccccc1

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][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C29H38N2O9/c1-19-23(31-22(32)17-29(2,3)35)24(40-26(33)21-13-9-6-10-14-21)25(36-4)27(39-19)37-16-15-30-28(34)38-18-20-11-7-5-8-12-20/h5-14,19,23-25,27,35H,15-18H2,1-4H3,(H,30,34)(H,31,32)/t19-,23-,24+,25-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 2.8