Glycoside
GD133040
Name:
[3,4,5-tris(acetyloxy)-6-(4-{[({[(4-ethoxyphenyl)methyl]thio(carbonoimidyl)}amino)imino]methyl}-2-methoxyphenoxy)oxan-2-yl]methyl acetateFormula:
C32H39O12N3SSmiles:
CCOc1ccc(CN=C(S)NN=Cc2ccc(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(OC)c2)cc1Aglycone:
CCOc1ccc(CN=C(S)NN=Cc2ccc(O)c(OC)c2)cc1.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.44 |
| AlogP: | 2.97 | Num_rotatable_bonds: | 14 |
| MolWt: | 689.74 | Num_heavy_atoms: | 48 |
| TPSA: | 178.87 | NumAromaticRings: | 2 |
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 |
AD53859
Formula: C18H21O3N3S
Smiles:
CCOc1ccc(CN=C(S)NN=Cc2ccc(O)c(OC)c2)cc1| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.22 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 7 |
| MolWt: | 359.45 | Num_heavy_atoms: | 25 |
| TPSA: | 75.44 | NumAromaticRings: | 2 |
