Glycoside
GD039536
Name:
[(2~{r},3~{r},4~{s},5~{s},6~{r})-2-[(2~{s})-2-acetamido-3-oxidanylidene-pent-4-enoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] hydrogen sulfateFormula:
C13H21O11NSSmiles:
C=CC(=O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@@H]1O)NC(C)=OAglycone:
C=CC(=O)C(CO)NC(C)=O.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.69 |
| AlogP: | -3.11 | Num_rotatable_bonds: | 9 |
| MolWt: | 399.37 | Num_heavy_atoms: | 26 |
| TPSA: | 188.92 | 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 |
AD24442
Formula: C7H11O3N
Smiles:
C=CC(=O)C(CO)NC(C)=O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | -0.76 | Num_rotatable_bonds: | 4 |
| MolWt: | 157.17 | Num_heavy_atoms: | 11 |
| TPSA: | 66.4 | NumAromaticRings: | 0 |
