Glycoside
GD010618
Name:
NoneFormula:
C25H30O38N2S8Smiles:
O=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])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-].COS(=O)(=O)[O-].O=C(CN(Cc1ccccc1)C(=O)CO)NCCO.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
OC1OOC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.68 |
| AlogP: | -9.36 | Num_rotatable_bonds: | 29 |
| MolWt: | 1223.03 | Num_heavy_atoms: | 73 |
| TPSA: | 617.77 | 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 |
AD08177
Formula: C13H18O4N2
Smiles:
O=C(CN(Cc1ccccc1)C(=O)CO)NCCO| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.38 |
| AlogP: | -0.88 | Num_rotatable_bonds: | 7 |
| MolWt: | 266.3 | Num_heavy_atoms: | 19 |
| TPSA: | 89.87 | NumAromaticRings: | 1 |
