Glycoside
GD144593
Name:
1-[methoxy(oxo)methane]-4-(trifluoromethyl)cyclohexylFormula:
C40H43O21F3Smiles:
O=C(OCC1OC(OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)c1ccc(C(F)(F)F)cc1Aglycone:
COC(=O)c1ccc(C(F)(F)F)cc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.45 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 11 |
| MolWt: | 916.76 | Num_heavy_atoms: | 64 |
| TPSA: | 337.24 | NumAromaticRings: | 2 |
Unique Aglycone
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
AD58097
Formula: C9H7O2F3
Smiles:
COC(=O)c1ccc(C(F)(F)F)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 2.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 204.15 | Num_heavy_atoms: | 14 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
