Glycoside
GD015011
Name:
NoneFormula:
C24H26O9F3SISmiles:
CCCC(=O)O[C@@H]1[C@H](Oc2ccc(I)cc2)O[C@H](COS(=O)(=O)c2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1OCAglycone:
CCCC(=O)O.COS(=O)(=O)c1cccc(C(F)(F)F)c1.Oc1ccc(I)cc1Sugarmoiety:
COC1C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.46 |
| AlogP: | 3.91 | Num_rotatable_bonds: | 10 |
| MolWt: | 674.43 | Num_heavy_atoms: | 38 |
| TPSA: | 117.59 | NumAromaticRings: | 2 |
Unique Aglycone
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01382
Formula: C6H5OI
Smiles:
Oc1ccc(I)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 220.01 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD02458
Formula: C8H7O3F3S
Smiles:
COS(=O)(=O)c1cccc(C(F)(F)F)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 2.04 | Num_rotatable_bonds: | 2 |
| MolWt: | 240.2 | Num_heavy_atoms: | 15 |
| TPSA: | 43.37 | NumAromaticRings: | 1 |
