Glycoside
GD127109
Name:
Bacobitacin DFormula:
C54H80O25Smiles:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(C=C(OC5OCC(OC6OC(CO)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12CAglycone:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12CSugarmoiety:
CC1OC(OC2C(O)OCC(OC3OC(CO)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.81 |
| AlogP: | -2.77 | Num_rotatable_bonds: | 14 |
| MolWt: | 1129.21 | Num_heavy_atoms: | 79 |
| TPSA: | 394.11 | NumAromaticRings: | 0 |
Unique Aglycone
AD21525
Formula: C32H44O9
Smiles:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C(O)C=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 9 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.69 |
| AlogP: | 3.16 | Num_rotatable_bonds: | 5 |
| MolWt: | 572.7 | Num_heavy_atoms: | 41 |
| TPSA: | 158.43 | NumAromaticRings: | 0 |
