Glycoside
GD141713
Name:
A-90289 AFormula:
C53H87O25N5SSmiles:
CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2O)C2OC(n3ccc(O)nc3=O)C(OS(=O)(=O)O)C2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)OC1OC(C)C(OC)C(OC)C1OCAglycone:
CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O.O=S(=O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
COC1C(C)OC(O)C(OC)C1OC.NCC1OC(OOC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | 0.08 | Num_rotatable_bonds: | 33 |
| MolWt: | 1226.36 | Num_heavy_atoms: | 84 |
| TPSA: | 409.79 | 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 |
AD09580
Formula: C31H54O10N2
Smiles:
CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(CO)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)O| HBA: | 12 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 3.62 | Num_rotatable_bonds: | 22 |
| MolWt: | 614.78 | Num_heavy_atoms: | 43 |
| TPSA: | 170.98 | NumAromaticRings: | 0 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
