Glycoside
GD120894
Name:
methyl 4-(acetyloxy)-2-{[3-(benzyloxy)-2-[(benzyloxy)methyl]-5-hydroxy-6-{[4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-6-[1,2,3-tris(acetyloxy)propyl]oxane-2-carboxylateFormula:
C74H85O23NSmiles:
COC(=O)C1(OC2C(O)C(OC3C(COCc4ccccc4)OC(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)OC(COCc3ccccc3)C2OCc2ccccc2)CC(OC(C)=O)C(N=C(C)O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1Aglycone:
COC(=O)C1(O)CC(OC(C)=O)C(N=C(C)O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1.COCc1ccccc1.COCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OCC1OC(OC2C(O)OOC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 9 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | 8.34 | Num_rotatable_bonds: | 33 |
| MolWt: | 1356.48 | Num_heavy_atoms: | 98 |
| TPSA: | 285.85 | NumAromaticRings: | 6 |
Unique Aglycone
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 |
AD48610
Formula: C20H29O13N
Smiles:
COC(=O)C1(O)CC(OC(C)=O)C(N=C(C)O)C(C(OC(C)=O)C(COC(C)=O)OC(C)=O)O1| HBA: | 14 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.7 |
| AlogP: | -0.66 | Num_rotatable_bonds: | 9 |
| MolWt: | 491.45 | Num_heavy_atoms: | 34 |
| TPSA: | 193.55 | NumAromaticRings: | 0 |
