Glycoside
GD006938
Name:
NoneFormula:
C19H21O20N2ClS4Smiles:
O=C(CNC(=O)Cc1cccc(Cl)c1)NCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
COS(=O)(=O)[O-].O=C(CNC(=O)Cc1cccc(Cl)c1)NCCO.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.56 |
| AlogP: | -4.13 | Num_rotatable_bonds: | 17 |
| MolWt: | 749.08 | Num_heavy_atoms: | 45 |
| TPSA: | 342.38 | NumAromaticRings: | 1 |
Unique Aglycone
AD00426
Formula: HO4S
Smiles:
O=S(=O)([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.07 | Num_heavy_atoms: | 5 |
| TPSA: | 77.43 | NumAromaticRings: | 0 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD05687
Formula: C13H15O3N2Cl
Smiles:
O=C(CNC(=O)Cc1cccc(Cl)c1)NCCO| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 6 |
| MolWt: | 270.72 | Num_heavy_atoms: | 18 |
| TPSA: | 78.43 | NumAromaticRings: | 1 |
