Glycoside
GD038651
Name:
(2~{r},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-[(2~{s},3~{s},4~{s},5~{r},6~{s})-2-(hydroxymethyl)-6-(4-nitrophenoxy)-3,5-bis(oxidanyl)oxan-4-yl]sulfanyl-oxane-3,4,5-triolFormula:
C18H25O12NSSmiles:
O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](S[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)cc1Aglycone:
O=[N+]([O-])c1ccc(O)cc1Sugarmoiety:
OCC1OC(SC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -2.69 | Num_rotatable_bonds: | 7 |
| MolWt: | 479.46 | Num_heavy_atoms: | 32 |
| TPSA: | 212.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD00091
Formula: C6H5O3N
Smiles:
O=[N+]([O-])c1ccc(O)cc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 1 |
| MolWt: | 139.11 | Num_heavy_atoms: | 10 |
| TPSA: | 63.37 | NumAromaticRings: | 1 |
