Glycoside
GD150038
Name:
(5-acetamido-6-phenoxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-3-{[3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl)methyl acetateFormula:
C57H67O20NSmiles:
CC(=O)OCC1OC(Oc2ccccc2)C(N=C(C)O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC1OC(C)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1Aglycone:
COC(C)=O.COC(C)=O.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.Oc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(OC2C(N=C(C)O)C(O)OC(O)C2OC2OC(C)C(O)C(O)C2O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.47 |
| AlogP: | 6.05 | Num_rotatable_bonds: | 23 |
| MolWt: | 1086.15 | Num_heavy_atoms: | 78 |
| TPSA: | 247.16 | NumAromaticRings: | 4 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD00044
Formula: C7H8O
Smiles:
OCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 1 |
| MolWt: | 108.14 | Num_heavy_atoms: | 8 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
AD01349
Formula: C6H6O
Smiles:
Oc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.39 | Num_rotatable_bonds: | 0 |
| MolWt: | 94.11 | Num_heavy_atoms: | 7 |
| TPSA: | 20.23 | NumAromaticRings: | 1 |
