Glycoside
GD144751
Name:
2-{[2-({6-[(2-docosanamido-3-hydroxyoctadecyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acidFormula:
C63H118O21N2Smiles:
CCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 14 | FractionCSP3: | 0.95 |
| AlogP: | 6.63 | Num_rotatable_bonds: | 50 |
| MolWt: | 1239.63 | Num_heavy_atoms: | 86 |
| TPSA: | 380.39 | NumAromaticRings: | 0 |
Unique Aglycone
AD44972
Formula: C11H19O9N
Smiles:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO| HBA: | 10 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.82 |
| AlogP: | -3.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 309.27 | Num_heavy_atoms: | 21 |
| TPSA: | 180.27 | NumAromaticRings: | 0 |
AD46045
Formula: C40H81O3N
Smiles:
CCCCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 12.97 | Num_rotatable_bonds: | 37 |
| MolWt: | 624.09 | Num_heavy_atoms: | 44 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
