Glycoside
GD019637
Name:
NoneFormula:
C20H31O27N2S4Smiles:
CO[C@@H]1[C@H](COS(=O)(=O)[O-])OC(O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3[C@H](CO)O[C@H](OC)[C@H](NS(=O)(=O)[O-])[C@H]3O)O[C@H]2C(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]1OAglycone:
COS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])OSugarmoiety:
COC1OC(CO)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.95 |
| AlogP: | -10.42 | Num_rotatable_bonds: | 17 |
| MolWt: | 859.72 | Num_heavy_atoms: | 53 |
| TPSA: | 456.98 | NumAromaticRings: | 0 |
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 |
AD00924
Formula: H2O3NS
Smiles:
NS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.22 | NumAromaticRings: | 0 |
