Glycoside
GD039679
Name:
2,5-dibenzyloxy-3,4-dihydroxy-hexanedioic acid 2-chloro-6-fluoro-benzylamide (2-hydroxy-indan-1- yl)-amideFormula:
C37H36O7N2FClSmiles:
O=C(NCc1c(F)cccc1Cl)[C@H](OCc1ccccc1)[C@@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1c2ccccc2C[C@H]1OAglycone:
Cc1ccccc1.Cc1ccccc1.NC1c2ccccc2CC1O.NCc1c(F)cccc1ClSugarmoiety:
O=C(O)C(OO)C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.28 |
| AlogP: | 3.76 | Num_rotatable_bonds: | 14 |
| MolWt: | 663.14 | Num_heavy_atoms: | 47 |
| TPSA: | 137.35 | NumAromaticRings: | 4 |
Unique Aglycone
AD00274
Formula: C7H8
Smiles:
Cc1ccccc1| HBA: | 0 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.14 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 92.14 | Num_heavy_atoms: | 7 |
| TPSA: | 0.0 | NumAromaticRings: | 1 |
AD00740
Formula: C9H11ON
Smiles:
NC1c2ccccc2CC1O| HBA: | 2 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 0.6 | Num_rotatable_bonds: | 0 |
| MolWt: | 149.19 | Num_heavy_atoms: | 11 |
| TPSA: | 46.25 | NumAromaticRings: | 1 |
AD06331
Formula: C8H7NFCl
Smiles:
NCc1c(F)cccc1Cl| HBA: | 1 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 1 |
| MolWt: | 159.59 | Num_heavy_atoms: | 10 |
| TPSA: | 26.02 | NumAromaticRings: | 1 |
