Glycoside
GD131331
Name:
2,3-bis(acetyloxy)-6-(cyanomethylidene)-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}cyclohexyl benzoateFormula:
C33H37O16NSmiles:
CC(=O)OCC1OC(OC2CC(OC(C)=O)C(OC(C)=O)C(OC(=O)c3ccccc3)C2=CC#N)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(=O)OC1CC(O)C(=CC#N)C(OC(=O)c2ccccc2)C1OC(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.52 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 11 |
| MolWt: | 703.65 | Num_heavy_atoms: | 50 |
| TPSA: | 226.35 | NumAromaticRings: | 1 |
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 |
AD53210
Formula: C19H19O7N
Smiles:
CC(=O)OC1CC(O)C(=CC#N)C(OC(=O)c2ccccc2)C1OC(C)=O| HBA: | 8 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.37 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 4 |
| MolWt: | 373.36 | Num_heavy_atoms: | 27 |
| TPSA: | 122.92 | NumAromaticRings: | 1 |
