Glycoside
GD150317
Name:
2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-({4,5-dihydroxy-6-[(3-hydroxy-2-tetradecanamidooctadecyl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-5-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acidFormula:
C64H116O26N2Smiles:
CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3CC(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)N=C(O)CCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCCCC(O)C(CO)N=C(O)CCCCCCCCCCCCCSugarmoiety:
CC(=O)CC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 4 |
| HBD: | 16 | FractionCSP3: | 0.94 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 47 |
| MolWt: | 1329.62 | Num_heavy_atoms: | 92 |
| TPSA: | 456.38 | 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 |
AD46264
Formula: C32H65O3N
Smiles:
CCCCCCCCCCCCCCCC(O)C(CO)N=C(O)CCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.97 |
| AlogP: | 9.85 | Num_rotatable_bonds: | 29 |
| MolWt: | 511.88 | Num_heavy_atoms: | 36 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
