Glycoside
GD118444
Name:
Pregnane Glycoside 5Formula:
C55H84O21Smiles:
COC1CC(OC2CCC3(C)C(=CCC4C3CC(OC(=O)c3ccccc3O)C3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1Aglycone:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3O)C12CSugarmoiety:
COC1CC(O)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(OC)C2O)C(C)O1Other Identifiers
Properties
| HBA: | 21 | RingCount: | 9 |
| HBD: | 8 | FractionCSP3: | 0.84 |
| AlogP: | 2.36 | Num_rotatable_bonds: | 15 |
| MolWt: | 1081.26 | Num_heavy_atoms: | 76 |
| TPSA: | 289.67 | NumAromaticRings: | 1 |
Unique Aglycone
AD47359
Formula: C28H38O6
Smiles:
CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccccc3O)C12C| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.68 |
| AlogP: | 3.96 | Num_rotatable_bonds: | 3 |
| MolWt: | 470.61 | Num_heavy_atoms: | 34 |
| TPSA: | 107.22 | NumAromaticRings: | 1 |
