Glycoside
GD018438
Name:
NoneFormula:
C45H83O61NS13Smiles:
CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)OAglycone:
CCCCCCCCCCCCCCCCCC(=O)NCCCO.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(OC4OOC(O)OC4O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 62 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.98 |
| AlogP: | -5.2 | Num_rotatable_bonds: | 57 |
| MolWt: | 2030.98 | Num_heavy_atoms: | 120 |
| TPSA: | 929.74 | 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 |
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 |
AD01970
Formula: C21H43O2N
Smiles:
CCCCCCCCCCCCCCCCCC(=O)NCCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.95 |
| AlogP: | 5.75 | Num_rotatable_bonds: | 19 |
| MolWt: | 341.58 | Num_heavy_atoms: | 24 |
| TPSA: | 49.33 | NumAromaticRings: | 0 |
