Glycoside
GD152131
Name:
methyl 4,5-bis(acetyloxy)-2-{[4-(acetyloxy)-5-[(benzoyloxy)methyl]-2-({5-[(benzoyloxy)methyl]-4-hydroxy-2-methoxyoxolan-3-yl}oxy)oxolan-3-yl]oxy}-6-[1,2-bis(acetyloxy)ethyl]oxane-2-carboxylateFormula:
C44H52O23Smiles:
COC(=O)C1(OC2C(OC3C(OC)OC(COC(=O)c4ccccc4)C3O)OC(COC(=O)c3ccccc3)C2OC(C)=O)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)c1ccccc1Sugarmoiety:
COC(=O)C1(OC2C(OC3C(OC)OC(O)C3O)OC(O)C2OC(C)=O)COOC(C(COC(C)=O)OC(C)=O)O1Other Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.55 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 19 |
| MolWt: | 948.88 | Num_heavy_atoms: | 67 |
| TPSA: | 286.01 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
