Glycoside
...
GD018421

Name:
None

Formula:
C66H73O22N5S3

Smiles:
CNC(C)[C@@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@@H]3OC[C@@](C)(O)C(NC)[C@H]3O)[C@H]2O)O1

Aglycone:
CNC(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(OC2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)CC(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O)C2O)O1

Sugarmoiety:
CNC1C(O)C(O)OCC1(C)O

Other Identifiers

Properties
HBA: 27 RingCount: 12
HBD: 11 FractionCSP3: 0.41
AlogP: 5.15 Num_rotatable_bonds: 19
MolWt: 1384.52 Num_heavy_atoms: 96
TPSA: 399.77 NumAromaticRings: 6

Unique Aglycone
AD12999
Formula: C59H60O19N4S3

Smiles:
CNC(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)C(OC2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)CC(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O)C2O)O1
HBA: 23 RingCount: 11
HBD: 9 FractionCSP3: 0.34
AlogP: 6.07 Num_rotatable_bonds: 16
MolWt: 1225.34 Num_heavy_atoms: 85
TPSA: 349.05 NumAromaticRings: 6

Sugarmoiety
SD00572

CNC1C(O)C(O)OCC1(C)O