Glycoside
GD116977
Name:
[4,5-dihydroxy-2-({5-hydroxy-4-[(7-hydroxy-2,4,6-trimethyltetracosanoyl)oxy]-6-(hydroxymethyl)-3-(octadecanoyloxy)oxan-2-yl}oxy)-6-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acidFormula:
C57H108O17SSmiles:
CCCCCCCCCCCCCCCCCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)OC(CO)C(O)C1OC(=O)C(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)C(=O)O.O=S(=O)(O)OSugarmoiety:
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.96 |
| AlogP: | 10.1 | Num_rotatable_bonds: | 46 |
| MolWt: | 1097.54 | Num_heavy_atoms: | 75 |
| TPSA: | 265.27 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD02455
Formula: C18H36O2
Smiles:
CCCCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 6.33 | Num_rotatable_bonds: | 16 |
| MolWt: | 284.48 | Num_heavy_atoms: | 20 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD46562
Formula: C27H54O3
Smiles:
CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.96 |
| AlogP: | 8.38 | Num_rotatable_bonds: | 22 |
| MolWt: | 426.73 | Num_heavy_atoms: | 30 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
