Glycoside
GD114535
Name:
{4-cyano-4-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]cyclopent-2-en-1-yl}oxidanesulfonic acidFormula:
C18H27O14NSSmiles:
CC1OC(OCC2OC(OC3(C#N)C=CC(OS(=O)(=O)O)C3)C(O)C(O)C2O)C(O)C(O)C1OAglycone:
N#CC1(O)C=CC(OS(=O)(=O)O)C1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.83 |
| AlogP: | -3.94 | Num_rotatable_bonds: | 7 |
| MolWt: | 513.47 | Num_heavy_atoms: | 34 |
| TPSA: | 245.69 | NumAromaticRings: | 0 |
Unique Aglycone
AD45121
Formula: C6H7O5NS
Smiles:
N#CC1(O)C=CC(OS(=O)(=O)O)C1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 2 |
| MolWt: | 205.19 | Num_heavy_atoms: | 13 |
| TPSA: | 107.62 | NumAromaticRings: | 0 |
