Glycoside
GD114957
Name:
5-acetamido-2-({2-[(6-{[2-(hexacos-17-enamido)-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acidFormula:
C67H122O21N2Smiles:
CCCCCCCCC=CCCCCCCCCCCCCCCCC(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)C=CCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCCSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 14 | FractionCSP3: | 0.9 |
| AlogP: | 7.74 | Num_rotatable_bonds: | 52 |
| MolWt: | 1291.71 | Num_heavy_atoms: | 90 |
| 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 |
AD45381
Formula: C44H85O3N
Smiles:
CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)C=CCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.89 |
| AlogP: | 14.08 | Num_rotatable_bonds: | 39 |
| MolWt: | 676.17 | Num_heavy_atoms: | 48 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
