Glycoside
GD116509
Name:
4-{[(3-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-7-[(acetyloxy)methyl]-6-hydroxy-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoateFormula:
C31H48O17Smiles:
CC(=O)OCC1C(O)CC2C(COC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC(C)=O)C(O)C3O)=COC(OC(=O)CC(C)C)C21Aglycone:
CC(=O)OCC1C(O)CC2C(CO)=COC(OC(=O)CC(C)C)C21Sugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)OC(CO)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.84 |
| AlogP: | -1.77 | Num_rotatable_bonds: | 12 |
| MolWt: | 692.71 | Num_heavy_atoms: | 48 |
| TPSA: | 246.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD46280
Formula: C17H26O7
Smiles:
CC(=O)OCC1C(O)CC2C(CO)=COC(OC(=O)CC(C)C)C21| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.76 |
| AlogP: | 0.98 | Num_rotatable_bonds: | 6 |
| MolWt: | 342.39 | Num_heavy_atoms: | 24 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
