Glycoside
GD138121
Name:
2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylateFormula:
C35H49O18NSmiles:
CC(O)=NC1C(OC2C(OC(=O)C3CC(O)C4(O)C(C3)OC3(CC(OC(=O)c5ccccc5)C(C)CO3)C4O)CC(O)C(O)C2O)OC(CO)C(O)C1OAglycone:
CC1COC2(CC1OC(=O)c1ccccc1)OC1CC(C(=O)OC3CC(O)C(O)C(O)C3O)CC(O)C1(O)C2OSugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.74 |
| AlogP: | -3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 771.77 | Num_heavy_atoms: | 54 |
| TPSA: | 304.18 | NumAromaticRings: | 1 |
Unique Aglycone
AD55772
Formula: C27H36O13
Smiles:
CC1COC2(CC1OC(=O)c1ccccc1)OC1CC(C(=O)OC3CC(O)C(O)C(O)C3O)CC(O)C1(O)C2O| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.7 |
| AlogP: | -2.01 | Num_rotatable_bonds: | 4 |
| MolWt: | 568.57 | Num_heavy_atoms: | 40 |
| TPSA: | 212.67 | NumAromaticRings: | 1 |
