Glycoside
GD132030
Name:
[3,4,5-tris(acetyloxy)-6-{[3,5-bis(benzyloxy)-2-{[3-(benzyloxy)-4-acetamido-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy}-6-[(benzyloxy)methyl]oxan-4-yl]oxy}oxan-2-yl]methyl acetateFormula:
C56H65O19NSmiles:
CC(=O)OCC1OC(OC2C(OCc3ccccc3)C(COCc3ccccc3)OC(OC3C4COC(O4)C(N=C(C)O)C3OCc3ccccc3)C2OCc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
CC(O)=NC1C2OCC(O2)C(O)C1OCc1ccccc1.COC(C)=O.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OC(OC2OC(CO)OC(O)C2O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 8 |
| HBD: | 1 | FractionCSP3: | 0.48 |
| AlogP: | 5.64 | Num_rotatable_bonds: | 23 |
| MolWt: | 1056.12 | Num_heavy_atoms: | 76 |
| TPSA: | 230.09 | 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 |
AD00042
Formula: C8H10O
Smiles:
COCc1ccccc1| HBA: | 1 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.25 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 2 |
| MolWt: | 122.17 | Num_heavy_atoms: | 9 |
| TPSA: | 9.23 | NumAromaticRings: | 1 |
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 |
AD53458
Formula: C15H19O5N
Smiles:
CC(O)=NC1C2OCC(O2)C(O)C1OCc1ccccc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 1.03 | Num_rotatable_bonds: | 4 |
| MolWt: | 293.32 | Num_heavy_atoms: | 21 |
| TPSA: | 80.51 | NumAromaticRings: | 1 |
