Glycoside
GD031822
Name:
NoneFormula:
C39H63O47NS10Smiles:
CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]Aglycone:
CCCCCCCCCCCCCCCCCC(=O)NCCCO.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])OSugarmoiety:
OC1OC(OC2C(O)OC(OC3C(O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 48 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.97 |
| AlogP: | -5.94 | Num_rotatable_bonds: | 48 |
| MolWt: | 1618.56 | Num_heavy_atoms: | 97 |
| TPSA: | 748.78 | 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 |
AD01970
Formula: C21H43O2N
Smiles:
CCCCCCCCCCCCCCCCCC(=O)NCCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.95 |
| AlogP: | 5.75 | Num_rotatable_bonds: | 19 |
| MolWt: | 341.58 | Num_heavy_atoms: | 24 |
| TPSA: | 49.33 | NumAromaticRings: | 0 |
