Glycoside
GD155636
Name:
{3,4,5-tris[(3-methylbutanoyl)oxy]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl}methyl 3-methylbutanoateFormula:
C39H60O19Smiles:
CC(=O)OCC1OC(OC2(OC(=O)CC(C)C)OC(COC(=O)CC(C)C)C(OC(=O)CC(C)C)C2OC(=O)CC(C)C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(C)CC(=O)O.CC(C)CC(=O)O.CC(C)CC(=O)O.COC(=O)CC(C)C.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(OC2(O)OC(O)C(CO)O2)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.79 |
| AlogP: | 3.23 | Num_rotatable_bonds: | 20 |
| MolWt: | 832.89 | Num_heavy_atoms: | 58 |
| TPSA: | 238.09 | 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 |
AD00281
Formula: C5H10O2
Smiles:
CC(C)CC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | 1.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01663
Formula: C6H12O2
Smiles:
COC(=O)CC(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.83 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 2 |
| MolWt: | 116.16 | Num_heavy_atoms: | 8 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
