Glycoside
GD136184
Name:
5-hydroxy-2-{[4-hydroxy-5-(hydroxymethyl)-3-[(2-methylpropanoyl)oxy]-2-{[(2-methylpropanoyl)oxy]methyl}oxolan-2-yl]oxy}-6-(hydroxymethyl)-4-[(3-methylbutanoyl)oxy]oxan-3-yl dodecanoateFormula:
C37H64O15Smiles:
CCCCCCCCCCCC(=O)OC1C(OC2(COC(=O)C(C)C)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(O)C1OC(=O)CC(C)CAglycone:
CC(C)C(=O)O.CC(C)CC(=O)O.CCCCCCCCCCCC(=O)O.COC(=O)C(C)CSugarmoiety:
OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)OC1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.89 |
| AlogP: | 3.09 | Num_rotatable_bonds: | 23 |
| MolWt: | 748.9 | Num_heavy_atoms: | 52 |
| TPSA: | 213.81 | NumAromaticRings: | 0 |
Unique Aglycone
AD00188
Formula: C12H24O2
Smiles:
CCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.92 |
| AlogP: | 3.99 | Num_rotatable_bonds: | 10 |
| MolWt: | 200.32 | Num_heavy_atoms: | 14 |
| TPSA: | 37.3 | 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 |
AD00350
Formula: C4H8O2
Smiles:
CC(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01210
Formula: C5H10O2
Smiles:
COC(=O)C(C)C| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.82 | Num_rotatable_bonds: | 1 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
