Glycoside
GD031879
Name:
NoneFormula:
C48H48O16N10SSmiles:
O=C(NCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)c1cc(NC(=S)Nc2ccc3c(c2)C(=O)CC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)c1Aglycone:
O=C(NCC1=C[N]N=N1)c1cc(NC(=S)Nc2ccc3c(c2)C(=O)CC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(C(=O)NCC2=C[N]N=N2)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 10 |
| HBD: | 14 | FractionCSP3: | 0.33 |
| AlogP: | -1.08 | Num_rotatable_bonds: | 12 |
| MolWt: | 1053.03 | Num_heavy_atoms: | 75 |
| TPSA: | 390.74 | NumAromaticRings: | 6 |
Unique Aglycone
AD20502
Formula: C36H26O6N10S
Smiles:
O=C(NCC1=C[N]N=N1)c1cc(NC(=S)Nc2ccc3c(c2)C(=O)CC32c3ccc(O)cc3Oc3cc(O)ccc32)cc(C(=O)NCC2=C[N]N=N2)c1| HBA: | 16 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.11 |
| AlogP: | 5.05 | Num_rotatable_bonds: | 8 |
| MolWt: | 726.74 | Num_heavy_atoms: | 53 |
| TPSA: | 226.66 | NumAromaticRings: | 4 |
