Glycoside
GD157825
Name:
6-(2-{[2-carboxy-6-(2-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,3-dihydroxypropyl)-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl)-2-({2-[(6-{[2-(docos-13-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-5-acetamido-4-hydroxyoxane-2-carboxylic acidFormula:
C85H150O37N4Smiles:
CCCCCCCCC=CCCCCCCCCCCCC(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(CO)OC5(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O5)O4)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCAglycone:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(OC(CO)C(O)C3OC(O)(C(=O)O)CC(O)C3N=C(C)O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 41 | RingCount: | 5 |
| HBD: | 24 | FractionCSP3: | 0.89 |
| AlogP: | 2.43 | Num_rotatable_bonds: | 63 |
| MolWt: | 1820.13 | Num_heavy_atoms: | 126 |
| TPSA: | 678.47 | NumAromaticRings: | 0 |
Unique Aglycone
AD45738
Formula: C33H53O25N3
Smiles:
CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(OC(CO)C(O)C3OC(O)(C(=O)O)CC(O)C3N=C(C)O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO| HBA: | 28 | RingCount: | 3 |
| HBD: | 17 | FractionCSP3: | 0.82 |
| AlogP: | -7.0 | Num_rotatable_bonds: | 19 |
| MolWt: | 891.78 | Num_heavy_atoms: | 61 |
| TPSA: | 478.35 | NumAromaticRings: | 0 |
AD46393
Formula: C40H79O3N
Smiles:
CCCCCCCCC=CCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 12.74 | Num_rotatable_bonds: | 36 |
| MolWt: | 622.08 | Num_heavy_atoms: | 44 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
