Glycoside
GD020102
Name:
NoneFormula:
C22H34O28N3S4Smiles:
CC(=O)N[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)[O-])O[C@H]1OCCNS(=O)(=O)[O-]Aglycone:
COS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])NCCOSugarmoiety:
CC(=O)NC1C(O)OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(O)C(O)C3O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.91 |
| AlogP: | -11.57 | Num_rotatable_bonds: | 19 |
| MolWt: | 916.78 | Num_heavy_atoms: | 57 |
| TPSA: | 497.08 | 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 |
