Glycoside
GD157245
Name:
Protoceratin IvFormula:
C71H108O33S2Smiles:
C=CCC(=C)C=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(OC4OC(COC5OC(COC6OC(CO)C(O)C6O)C(O)C5O)C(O)C4O)C3(C)OC2CC1=CAglycone:
C=CCC(=C)C=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(O)C3(C)OC2CC1=CSugarmoiety:
OCC1OC(OCC2OC(OCC3OC(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 14 |
| HBD: | 10 | FractionCSP3: | 0.89 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 21 |
| MolWt: | 1553.75 | Num_heavy_atoms: | 106 |
| TPSA: | 445.95 | NumAromaticRings: | 0 |
Unique Aglycone
AD59464
Formula: C56H84O21S2
Smiles:
C=CCC(=C)C=CC(C)(O)C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCCOS(=O)(=O)O)C(OS(=O)(=O)O)CC%11OC%10CC9OC8CCC7(C)OC6(C)CCC(C)C5OC4C(O)C3(C)OC2CC1=C| HBA: | 21 | RingCount: | 11 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.45 | Num_rotatable_bonds: | 12 |
| MolWt: | 1157.4 | Num_heavy_atoms: | 79 |
| TPSA: | 269.19 | NumAromaticRings: | 0 |
