Glycoside
GD009767
Name:
NoneFormula:
C18H20O16N2ClS3Smiles:
CO[C@@H]1O[C@H](CNC(=O)CNC(=O)Cc2cccc(Cl)c2)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
CNC(=O)CNC(=O)Cc1cccc(Cl)c1.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
COC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | -2.98 | Num_rotatable_bonds: | 13 |
| MolWt: | 640.0 | Num_heavy_atoms: | 39 |
| TPSA: | 275.95 | 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 |
AD07632
Formula: C12H13O2N2Cl
Smiles:
CNC(=O)CNC(=O)Cc1cccc(Cl)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.27 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 4 |
| MolWt: | 240.69 | Num_heavy_atoms: | 16 |
| TPSA: | 58.2 | NumAromaticRings: | 1 |
