Glycoside
GD132665
Name:
methyl 4,5-bis(acetyloxy)-2-({2-[(benzoyloxy)methyl]-4-{[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]oxy}-5-methoxyoxolan-3-yl}oxy)-6-[1,2-bis(acetyloxy)ethyl]oxane-2-carboxylateFormula:
C56H58O24Smiles:
COC(=O)C1(OC2C(COC(=O)c3ccccc3)OC(OC)C2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)CC(OC(C)=O)C(OC(C)=O)C(C(COC(C)=O)OC(C)=O)O1Aglycone:
CC(=O)OCCOC(C)=O.COC(=O)c1ccccc1.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
COC(=O)C1(OC2C(O)OC(OC)C2OC2OC(O)C(O)C2O)COOC(C(COC(C)=O)OC(C)=O)O1Other Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.41 |
| AlogP: | 4.03 | Num_rotatable_bonds: | 22 |
| MolWt: | 1115.06 | Num_heavy_atoms: | 80 |
| TPSA: | 292.08 | NumAromaticRings: | 4 |
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 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD05458
Formula: C6H10O4
Smiles:
CC(=O)OCCOC(C)=O| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 146.14 | Num_heavy_atoms: | 10 |
| TPSA: | 52.6 | NumAromaticRings: | 0 |
