Glycoside
GD027537
Name:
NoneFormula:
C44H70O62N2S14Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)cccc12Aglycone:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO)cccc12.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: | 64 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.77 |
| AlogP: | -7.43 | Num_rotatable_bonds: | 49 |
| MolWt: | 2067.93 | Num_heavy_atoms: | 122 |
| TPSA: | 950.05 | NumAromaticRings: | 2 |
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 |
AD18088
Formula: C20H30O3N2S
Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCO)cccc12| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 3.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 378.54 | Num_heavy_atoms: | 26 |
| TPSA: | 69.64 | NumAromaticRings: | 2 |
