Glycoside
GD157804
Name:
[4-({6-[(acetyloxy)methyl]-3,4,5-tris(benzyloxy)oxan-2-yl}methyl)-3,5-bis(benzyloxy)-6-{[4'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-yl]oxy}oxan-2-yl]methyl acetateFormula:
C67H68O13N2Smiles:
CC(=O)OCC1OC(Oc2ccc(-c3ccc(-c4nnc(C)o4)cc3)cc2)C(OCc2ccccc2)C(CC2OC(COC(C)=O)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1OCc1ccccc1Aglycone:
COC(C)=O.COC(C)=O.Cc1nnc(-c2ccc(-c3ccc(O)cc3)cc2)o1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1.OCc1ccccc1Sugarmoiety:
OC1OC(CC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 10 |
| HBD: | 0 | FractionCSP3: | 0.31 |
| AlogP: | 11.64 | Num_rotatable_bonds: | 25 |
| MolWt: | 1109.28 | Num_heavy_atoms: | 82 |
| TPSA: | 165.36 | NumAromaticRings: | 8 |
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 |
AD62352
Formula: C15H12O2N2
Smiles:
Cc1nnc(-c2ccc(-c3ccc(O)cc3)cc2)o1| HBA: | 4 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.07 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 2 |
| MolWt: | 252.27 | Num_heavy_atoms: | 19 |
| TPSA: | 59.15 | NumAromaticRings: | 3 |
