Glycoside
GD134819
Name:
aeruginosin 828aFormula:
C37H55O12N6ClSSmiles:
CC(C)C(Cl)C(N=C(O)C(O)Cc1ccccc1)C(=O)N1C(C(O)=NCCC2=CCN(C(N)N)C2)CC2CCC(OC3OCC(OS(=O)(=O)O)C(O)C3O)CC21Aglycone:
CC(C)C(Cl)C(N=C(O)C(O)Cc1ccccc1)C(=O)N1C(C(O)=NCCC2=CCN(C(N)N)C2)CC2CCC(O)CC21.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.69 |
| AlogP: | 0.39 | Num_rotatable_bonds: | 16 |
| MolWt: | 831.39 | Num_heavy_atoms: | 56 |
| TPSA: | 283.52 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD54531
Formula: C32H47O5N6Cl
Smiles:
CC(C)C(Cl)C(N=C(O)C(O)Cc1ccccc1)C(=O)N1C(C(O)=NCCC2=CCN(C(N)N)C2)CC2CCC(O)CC21| HBA: | 11 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.65 |
| AlogP: | 2.1 | Num_rotatable_bonds: | 12 |
| MolWt: | 619.21 | Num_heavy_atoms: | 43 |
| TPSA: | 181.23 | NumAromaticRings: | 1 |
