Glycoside
GD139776
Name:
4,7-dimethyl 5-oxo-1-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4,7-dicarboxylateFormula:
C26H32O16Smiles:
COC(=O)C1=COC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C2C(C(=O)OC)CC(=O)C12Aglycone:
COC(=O)C1=COC(O)C2C(C(=O)OC)CC(=O)C12.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.65 |
| AlogP: | -0.51 | Num_rotatable_bonds: | 9 |
| MolWt: | 600.53 | Num_heavy_atoms: | 42 |
| TPSA: | 202.56 | 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 |
AD56369
Formula: C12H14O7
Smiles:
COC(=O)C1=COC(O)C2C(C(=O)OC)CC(=O)C12| HBA: | 7 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.58 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 2 |
| MolWt: | 270.24 | Num_heavy_atoms: | 19 |
| TPSA: | 99.13 | NumAromaticRings: | 0 |
