Glycoside
GD114347
Name:
1-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl acetateFormula:
C36H54O12Smiles:
CC(=O)OC1CC(OC2OC(CO)C(O)C(O)C2O)CC2=CCC3C(CCC4(C)C(C(C)(O)C5CC(C)=C(C)C(=O)O5)CCC34O)C21CAglycone:
CC(=O)OC1CC(O)CC2=CCC3C(CCC4(C)C(C(C)(O)C5CC(C)=C(C)C(=O)O5)CCC34O)C21CSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.83 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 6 |
| MolWt: | 678.82 | Num_heavy_atoms: | 48 |
| TPSA: | 192.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD45002
Formula: C30H44O7
Smiles:
CC(=O)OC1CC(O)CC2=CCC3C(CCC4(C)C(C(C)(O)C5CC(C)=C(C)C(=O)O5)CCC34O)C21C| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 3.99 | Num_rotatable_bonds: | 3 |
| MolWt: | 516.68 | Num_heavy_atoms: | 37 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
