Glycoside
GD017102
Name:
NoneFormula:
C18H26O20N2S4Smiles:
CC(=O)N(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)c1ccccc1Aglycone:
CC(=O)N(CC(=O)NCCO)c1ccccc1.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: | 22 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.56 |
| AlogP: | -2.72 | Num_rotatable_bonds: | 16 |
| MolWt: | 718.67 | Num_heavy_atoms: | 44 |
| TPSA: | 322.27 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD12251
Formula: C12H16O3N2
Smiles:
CC(=O)N(CC(=O)NCCO)c1ccccc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 0.15 | Num_rotatable_bonds: | 5 |
| MolWt: | 236.27 | Num_heavy_atoms: | 17 |
| TPSA: | 69.64 | NumAromaticRings: | 1 |
