Glycoside
GD149117
Name:
alstrostine aFormula:
C44H56O19N2Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1C(C2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C)=CN2c3ccccc3C3(O)CCN1C23Aglycone:
C=CC1C(O)OC=C(C(=O)OC)C1CC1C(C2C(C(=O)OC)=COC(O)C2C=C)=CN2c3ccccc3C3(O)CCN1C23Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.59 |
| AlogP: | -2.32 | Num_rotatable_bonds: | 13 |
| MolWt: | 916.93 | Num_heavy_atoms: | 65 |
| TPSA: | 296.53 | NumAromaticRings: | 1 |
Unique Aglycone
AD59633
Formula: C32H36O9N2
Smiles:
C=CC1C(O)OC=C(C(=O)OC)C1CC1C(C2C(C(=O)OC)=COC(O)C2C=C)=CN2c3ccccc3C3(O)CCN1C23| HBA: | 11 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.44 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 7 |
| MolWt: | 592.65 | Num_heavy_atoms: | 43 |
| TPSA: | 138.23 | NumAromaticRings: | 1 |
