Glycoside
GD149867
Name:
3-(acetyloxy)-2-[(6-{[3-(acetyloxy)-4,5-bis(benzoyloxy)-6-methyloxan-2-yl]oxy}-2-cyano-2,5-dimethyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-7-yl)oxy]-5-(benzoyloxy)-6-methyloxan-4-yl benzoateFormula:
C53H53O19NSmiles:
CC(=O)OC1C(OC2C(C)OC3OC(C)(C#N)OC3C2OC2OC(C)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(C)=O)OC(C)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1Aglycone:
CC1OC2OC(C)(C#N)OC2C(O)C1O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(C)C(O)C1O.CC(=O)OC1C(O)OC(C)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 0 | FractionCSP3: | 0.42 |
| AlogP: | 5.41 | Num_rotatable_bonds: | 14 |
| MolWt: | 1008.0 | Num_heavy_atoms: | 73 |
| TPSA: | 246.2 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD59901
Formula: C9H13O5N
Smiles:
CC1OC2OC(C)(C#N)OC2C(O)C1O| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.89 |
| AlogP: | -0.89 | Num_rotatable_bonds: | 0 |
| MolWt: | 215.21 | Num_heavy_atoms: | 15 |
| TPSA: | 91.94 | NumAromaticRings: | 0 |
