Glycoside
GD122171
Name:
NoneFormula:
C54H86O27S2Smiles:
COC1C(O)C(C)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CCCC(C)C)C8C(=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1OAglycone:
CC(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13.COS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1C(O)C(C)OC(OC2C(O)C(O)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.93 |
| AlogP: | 0.55 | Num_rotatable_bonds: | 18 |
| MolWt: | 1231.39 | Num_heavy_atoms: | 83 |
| TPSA: | 395.25 | 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 |
AD49214
Formula: C30H46O4
Smiles:
CC(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13| HBA: | 4 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.87 |
| AlogP: | 6.25 | Num_rotatable_bonds: | 4 |
| MolWt: | 470.69 | Num_heavy_atoms: | 34 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
