Glycoside
GD026121
Name:
NoneFormula:
C22H37O24N2S5Smiles:
CCN(CC(=O)NCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])C(=O)CCCCCCCCCOS(=O)(=O)[O-]Aglycone:
CCN(CC(=O)NCCO)C(=O)CCCCCCCCCOS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.91 |
| AlogP: | -3.7 | Num_rotatable_bonds: | 27 |
| MolWt: | 873.86 | Num_heavy_atoms: | 53 |
| TPSA: | 400.02 | 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 |
AD17241
Formula: C16H31O7N2S
Smiles:
CCN(CC(=O)NCCO)C(=O)CCCCCCCCCOS(=O)(=O)[O-]| HBA: | 9 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.88 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 16 |
| MolWt: | 395.5 | Num_heavy_atoms: | 26 |
| TPSA: | 136.07 | NumAromaticRings: | 0 |
