Glycoside
GD037902
Name:
(2s,3s,4r,5r,6r)-2-(aminomethyl)-5-azanyl-6-[(2r,3s,4r,5s)-5-[(1r,2r,3s,5r,6s)-3,5-bis(azanyl)-2-[(2s,3r,4r,5s,6r)-3-azanyl-5-[(4-chlorophenyl)methoxy]-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diolFormula:
C31H50O14N5ClSmiles:
NC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](OCc5ccc(Cl)cc5)[C@H](O)[C@@H]4N)[C@@H](N)C[C@@H](N)[C@H]3O)O[C@@H]2CO)[C@@H](N)[C@@H](O)[C@H]1OAglycone:
NC1CC(N)C(O)C(O)C1O.OCc1ccc(Cl)cc1Sugarmoiety:
NC1C(O)OC(CO)C(O)C1O.NCC1OC(OC2C(CO)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 17 | FractionCSP3: | 0.8 |
| AlogP: | -5.98 | Num_rotatable_bonds: | 12 |
| MolWt: | 740.2 | Num_heavy_atoms: | 50 |
| TPSA: | 336.32 | NumAromaticRings: | 1 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD00253
Formula: C8H7OCl
Smiles:
OCc1ccc(Cl)cc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 1 |
| MolWt: | 142.59 | Num_heavy_atoms: | 9 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
