Glycoside
GD145811
Name:
Mm 47761Formula:
C73H86O28N9ClSmiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1OAglycone:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1OSugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 13 |
| HBD: | 23 | FractionCSP3: | 0.47 |
| AlogP: | 4.4 | Num_rotatable_bonds: | 15 |
| MolWt: | 1560.97 | Num_heavy_atoms: | 110 |
| TPSA: | 611.34 | NumAromaticRings: | 5 |
Unique Aglycone
AD46644
Formula: C61H66O19N9Cl
Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O| HBA: | 28 | RingCount: | 11 |
| HBD: | 18 | FractionCSP3: | 0.37 |
| AlogP: | 8.07 | Num_rotatable_bonds: | 10 |
| MolWt: | 1252.69 | Num_heavy_atoms: | 89 |
| TPSA: | 473.27 | NumAromaticRings: | 5 |
