Glycoside
GD125145
Name:
4-(benzoyloxy)-2-{1-[3,4-bis(benzoyloxy)-5-{1-[3,4-bis(benzoyloxy)-5-methoxyoxolan-2-yl]-2-[(2,2-dimethylpropanoyl)oxy]ethoxy}oxolan-2-yl]-2-[(2,2-dimethylpropanoyl)oxy]ethoxy}-5-{1-[(2-chloroacetyl)oxy]-2-[(2,2-dimethylpropanoyl)oxy]ethyl}oxolan-3-yl benzoateFormula:
C79H83O26ClSmiles:
COC1OC(C(COC(=O)C(C)(C)C)OC2OC(C(COC(=O)C(C)(C)C)OC3OC(C(COC(=O)C(C)(C)C)OC(=O)CCl)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1Aglycone:
CC(C)(C)C(=O)OCCO.CC(C)(C)C(=O)OCCO.CC(C)(C)C(=O)OCCOC(=O)CCl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
COC1OC(OOC2OC(OOC3OC(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 9 |
| HBD: | 0 | FractionCSP3: | 0.41 |
| AlogP: | 9.85 | Num_rotatable_bonds: | 28 |
| MolWt: | 1471.95 | Num_heavy_atoms: | 105 |
| TPSA: | 318.38 | NumAromaticRings: | 6 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD44702
Formula: C7H14O3
Smiles:
CC(C)(C)C(=O)OCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 2 |
| MolWt: | 146.19 | Num_heavy_atoms: | 10 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD50604
Formula: C10H15O4Cl
Smiles:
CC(C)(C)C(=O)OCCOC(=O)CCl| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.78 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 4 |
| MolWt: | 222.67 | Num_heavy_atoms: | 14 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
