Glycoside
GD155554
Name:
Rotundioside JFormula:
C54H88O27SSmiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)CC3(C)C(C=CC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(C=CC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OC2C(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 15 | FractionCSP3: | 0.94 |
| AlogP: | -3.38 | Num_rotatable_bonds: | 14 |
| MolWt: | 1201.34 | Num_heavy_atoms: | 82 |
| TPSA: | 437.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD50402
Formula: C30H48O7S
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(C=CC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 3 |
| MolWt: | 552.77 | Num_heavy_atoms: | 38 |
| TPSA: | 121.13 | NumAromaticRings: | 0 |
