Glycoside
GD123505
Name:
Bacobitacin CFormula:
C54H80O24Smiles:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=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)C3CC=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: | 24 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.81 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 14 |
| MolWt: | 1113.21 | Num_heavy_atoms: | 78 |
| TPSA: | 373.88 | NumAromaticRings: | 0 |
Unique Aglycone
AD12337
Formula: C32H44O8
Smiles:
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 8 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.69 |
| AlogP: | 4.19 | Num_rotatable_bonds: | 5 |
| MolWt: | 556.7 | Num_heavy_atoms: | 40 |
| TPSA: | 138.2 | NumAromaticRings: | 0 |
