Glycoside
GD123480
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-({4,5-dihydroxy-6-[(3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acidFormula:
C77H134O37N4Smiles:
CCCCCCCCCCCCCC=CC(O)C(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)N=C(O)CCCCCCCCCCCCCAglycone:
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.CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCSugarmoiety:
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 41 | RingCount: | 5 |
| HBD: | 24 | FractionCSP3: | 0.88 |
| AlogP: | -0.69 | Num_rotatable_bonds: | 55 |
| MolWt: | 1707.91 | Num_heavy_atoms: | 118 |
| 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 |
AD46067
Formula: C32H63O3N
Smiles:
CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCC| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 9.62 | Num_rotatable_bonds: | 28 |
| MolWt: | 509.86 | Num_heavy_atoms: | 36 |
| TPSA: | 73.05 | NumAromaticRings: | 0 |
