Glycoside
GD011944
Name:
NoneFormula:
C26H33O35N2S7Smiles:
CO[C@@H]1O[C@H](COCC(=O)N(CC(=O)NCCO[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])Cc2ccccc2)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
COCC(=O)N(CC(=O)NCCO)Cc1ccccc1.COS(=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-])O.O=S(=O)([O-])OSugarmoiety:
COC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.69 |
| AlogP: | -8.19 | Num_rotatable_bonds: | 28 |
| MolWt: | 1158.0 | Num_heavy_atoms: | 70 |
| TPSA: | 560.57 | 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 |
AD03536
Formula: C14H20O4N2
Smiles:
COCC(=O)N(CC(=O)NCCO)Cc1ccccc1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 8 |
| MolWt: | 280.32 | Num_heavy_atoms: | 20 |
| TPSA: | 78.87 | NumAromaticRings: | 1 |
