Glycoside
GD154567
Name:
5-(acetyloxy)-7-[(acetyloxy)methyl]-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acidFormula:
C28H34O17Smiles:
CC(=O)OCC1=CC(OC(C)=O)C2C(C(=O)O)=COC(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C12Aglycone:
CC(=O)OCC1=CC(OC(C)=O)C2C(C(=O)O)=COC(O)C12.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.61 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 11 |
| MolWt: | 642.56 | Num_heavy_atoms: | 45 |
| TPSA: | 222.79 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD50675
Formula: C14H16O8
Smiles:
CC(=O)OCC1=CC(OC(C)=O)C2C(C(=O)O)=COC(O)C12| HBA: | 8 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 4 |
| MolWt: | 312.27 | Num_heavy_atoms: | 22 |
| TPSA: | 119.36 | NumAromaticRings: | 0 |
