Glycoside
GD115092
Name:
2Alpha-Acetoxy-28-Acetylrubiarboside GFormula:
C46H74O17Smiles:
CC(=O)OCC12CCC3(C)C4C(=CCC3(C)C1C(O)CC2C(C)C)C1(C)CC(OC(C)=O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)C1CC4OAglycone:
CC(=O)OCC12CCC3(C)C4C(=CCC3(C)C1C(O)CC2C(C)C)C1(C)CC(OC(C)=O)C(O)C(C)(C)C1CC4OSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.91 |
| AlogP: | 0.7 | Num_rotatable_bonds: | 10 |
| MolWt: | 899.08 | Num_heavy_atoms: | 63 |
| TPSA: | 271.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD45468
Formula: C34H54O7
Smiles:
CC(=O)OCC12CCC3(C)C4C(=CCC3(C)C1C(O)CC2C(C)C)C1(C)CC(OC(C)=O)C(O)C(C)(C)C1CC4O| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.88 |
| AlogP: | 5.05 | Num_rotatable_bonds: | 4 |
| MolWt: | 574.8 | Num_heavy_atoms: | 41 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
