Glycoside
GD143082
Name:
6-(2-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,3-dihydroxypropyl)-2-{[2-({4,5-dihydroxy-6-[(3-hydroxy-2-tetracosanamidooctadecyl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acidFormula:
C76H139O29N3Smiles:
CCCCCCCCCCCCCCCCCCCCCCCC(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(CO)OC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O4)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 4 |
| HBD: | 19 | FractionCSP3: | 0.93 |
| AlogP: | 5.42 | Num_rotatable_bonds: | 59 |
| MolWt: | 1558.94 | Num_heavy_atoms: | 108 |
| TPSA: | 529.43 | NumAromaticRings: | 0 |
Unique Aglycone
AD44904
Formula: C22H36O17N2
Smiles:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO| HBA: | 19 | RingCount: | 2 |
| HBD: | 12 | FractionCSP3: | 0.82 |
| AlogP: | -5.02 | Num_rotatable_bonds: | 12 |
| MolWt: | 600.53 | Num_heavy_atoms: | 41 |
| TPSA: | 329.31 | NumAromaticRings: | 0 |
AD45770
Formula: C42H85O3N
Smiles:
CCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.98 |
| AlogP: | 13.75 | Num_rotatable_bonds: | 39 |
| MolWt: | 652.15 | Num_heavy_atoms: | 46 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
