Glycoside
...
GD038117

Name:
(2r)-2-[({1-[3-({(2r,3r,4r,5s,6r)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2h-pyran-2-yl}oxy)propyl]-1h-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)

Formula:
C37H47O13N5S

Smiles:
CC(=O)N[C@@H]1[C@@H](OCCCn2cc(CN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c3ccc(-c4ccccc4)cc3)nn2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Aglycone:
CC(C)C(C(=O)O)N(Cc1cn(CCCO)nn1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.COC(C)=O

Sugarmoiety:
CC(=O)NC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 18 RingCount: 4
HBD: 2 FractionCSP3: 0.49
AlogP: 2.31 Num_rotatable_bonds: 18
MolWt: 801.87 Num_heavy_atoms: 56
TPSA: 231.85 NumAromaticRings: 3

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD23861
Formula: C23H28O5N4S

Smiles:
CC(C)C(C(=O)O)N(Cc1cn(CCCO)nn1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
HBA: 9 RingCount: 3
HBD: 2 FractionCSP3: 0.35
AlogP: 2.63 Num_rotatable_bonds: 11
MolWt: 472.57 Num_heavy_atoms: 33
TPSA: 125.62 NumAromaticRings: 3

Sugarmoiety
SD00131

CC(=O)NC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O