Glycoside
GD038604
Name:
n,n-[2,5-o-[di-4-pyridin-3-yl-benzyl]-glucaryl]-di-[valyl-amido-methane]Formula:
C42H52O8N6Smiles:
CNC(=O)[C@H](NC(=O)[C@@H](OCc1ccc(-c2cccnc2)cc1)[C@@H](O)[C@@H](O)[C@@H](OCc1ccc(-c2cccnc2)cc1)C(=O)N[C@@H](C(=O)NC)C(C)C)C(C)CAglycone:
CNC(=O)C(N)C(C)C.CNC(=O)C(N)C(C)C.Cc1ccc(-c2cccnc2)cc1.Cc1ccc(-c2cccnc2)cc1Sugarmoiety:
O=C(O)C(OO)C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.38 |
| AlogP: | 2.78 | Num_rotatable_bonds: | 19 |
| MolWt: | 768.91 | Num_heavy_atoms: | 56 |
| TPSA: | 201.1 | NumAromaticRings: | 4 |
Unique Aglycone
AD00511
Formula: C6H14ON2
Smiles:
CNC(=O)C(N)C(C)C| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 130.19 | Num_heavy_atoms: | 9 |
| TPSA: | 55.12 | NumAromaticRings: | 0 |
AD01264
Formula: C12H11N
Smiles:
Cc1ccc(-c2cccnc2)cc1| HBA: | 1 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.08 |
| AlogP: | 3.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 169.23 | Num_heavy_atoms: | 13 |
| TPSA: | 12.89 | NumAromaticRings: | 2 |
