Glycoside
GD013329
Name:
NoneFormula:
C22H39O28N3S4Smiles:
CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](C(=O)O)O[C@H](O[C@@H]3[C@H](COS(=O)(=O)O)O[C@H](OCCNS(=O)(=O)O)[C@H](NS(=O)(=O)O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@H]1OAglycone:
COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)NCCOSugarmoiety:
CC(=O)NC1C(OC2C(C(=O)O)OC(OC3C(O)OC(O)C(O)C3O)C(O)C2O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.91 |
| AlogP: | -8.87 | Num_rotatable_bonds: | 19 |
| MolWt: | 921.82 | Num_heavy_atoms: | 57 |
| TPSA: | 482.93 | NumAromaticRings: | 0 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD00083
Formula: H3O3NS
Smiles:
NS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.09 | Num_heavy_atoms: | 5 |
| TPSA: | 80.39 | NumAromaticRings: | 0 |
AD03096
Formula: C2H7O4NS
Smiles:
O=S(=O)(O)NCCO| HBA: | 5 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -1.63 | Num_rotatable_bonds: | 3 |
| MolWt: | 141.15 | Num_heavy_atoms: | 8 |
| TPSA: | 86.63 | NumAromaticRings: | 0 |
