Glycoside
GD028585
Name:
NoneFormula:
C20H31O30N3S5Smiles:
O=C([O-])[C@@H]1O[C@H](O[C@@H]2[C@H](COS(=O)(=O)[O-])O[C@H](OCCNS(=O)(=O)[O-])[C@H](NS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-]Aglycone:
COS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])NCCOSugarmoiety:
O=C(O)C1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.95 |
| AlogP: | -12.66 | Num_rotatable_bonds: | 20 |
| MolWt: | 953.79 | Num_heavy_atoms: | 58 |
| TPSA: | 537.21 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD13933
Formula: C2H6O4NS
Smiles:
O=S(=O)([O-])NCCO| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 3 |
| MolWt: | 140.14 | Num_heavy_atoms: | 8 |
| TPSA: | 89.46 | NumAromaticRings: | 0 |
