Glycoside
GD022301
Name:
NoneFormula:
C19H30O20N2S4Smiles:
CO[C@@H]1O[C@H](COCC(=O)N(CCS(=O)(=O)[O-])CC(=O)NC2CCCCC2)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
COCC(=O)N(CCS(=O)(=O)[O-])CC(=O)NC1CCCCC1.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: | 22 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.89 |
| AlogP: | -4.27 | Num_rotatable_bonds: | 17 |
| MolWt: | 734.71 | Num_heavy_atoms: | 45 |
| TPSA: | 333.59 | 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 |
AD15139
Formula: C13H23O6N2S
Smiles:
COCC(=O)N(CCS(=O)(=O)[O-])CC(=O)NC1CCCCC1| HBA: | 8 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.85 |
| AlogP: | -0.54 | Num_rotatable_bonds: | 8 |
| MolWt: | 335.4 | Num_heavy_atoms: | 22 |
| TPSA: | 115.84 | NumAromaticRings: | 0 |
