Glycoside
GD158033
Name:
Rotundioside BFormula:
C54H88O26SSmiles:
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(OCC2OC(OC3C(OCC4OC(O)C(O)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.94 |
| AlogP: | -2.21 | Num_rotatable_bonds: | 14 |
| MolWt: | 1185.34 | Num_heavy_atoms: | 81 |
| TPSA: | 417.5 | NumAromaticRings: | 0 |
Unique Aglycone
AD01820
Formula: C30H48O6S
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.06 | Num_rotatable_bonds: | 3 |
| MolWt: | 536.78 | Num_heavy_atoms: | 37 |
| TPSA: | 100.9 | NumAromaticRings: | 0 |
