Glycoside
GD115866
Name:
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3-[(2-methylbutanoyl)oxy]-5-[(3-methylbutanoyl)oxy]-6-{[(2-methylbutanoyl)oxy]methyl}oxan-4-yl heptanoateFormula:
C34H58O15Smiles:
CCCCCCC(=O)OC1C(OC(=O)CC(C)C)C(COC(=O)C(C)CC)OC(OC2(CO)OC(CO)C(O)C2O)C1OC(=O)C(C)CCAglycone:
CC(C)CC(=O)O.CCC(C)C(=O)O.CCC(C)C(=O)OC.CCCCCCC(=O)OSugarmoiety:
OCC1OC(OC2(CO)OC(CO)C(O)C2O)OC(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.88 |
| AlogP: | 1.92 | Num_rotatable_bonds: | 20 |
| MolWt: | 706.82 | Num_heavy_atoms: | 49 |
| TPSA: | 213.81 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD00363
Formula: C5H10O2
Smiles:
CCC(C)C(=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 |
AD03255
Formula: C7H14O2
Smiles:
CCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 5 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD17547
Formula: C6H12O2
Smiles:
CCC(C)C(=O)OC| 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 |
