Glycoside
GD117003
Name:
{[4-(decyloxy)-5-hydroxy-6-[({4-[(3-methoxydecyl)oxy]-6-(methoxymethyl)-3-(octadec-11-enamido)-5-(phosphonooxy)oxan-2-yl}oxy)methyl]-3-(3-oxotetradecanamido)oxan-2-yl]oxy}phosphonic acidFormula:
C66H126O19N2P2Smiles:
CCCCCCC=CCCCCCCCCCC(O)=NC1C(OCC2OC(OP(=O)(O)O)C(N=C(O)CC(=O)CCCCCCCCCCC)C(OCCCCCCCCCC)C2O)OC(COC)C(OP(=O)(O)O)C1OCCC(CCCCCCC)OCAglycone:
CCCCCCC=CCCCCCCCCCC(=N)O.CCCCCCCC(CCO)OC.CCCCCCCCCCCC(=O)CC(=N)O.CCCCCCCCCCO.O=P(O)(O)O.O=P(O)(O)OSugarmoiety:
COCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.92 |
| AlogP: | 15.29 | Num_rotatable_bonds: | 59 |
| MolWt: | 1313.68 | Num_heavy_atoms: | 89 |
| TPSA: | 300.61 | NumAromaticRings: | 0 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00651
Formula: C10H22O
Smiles:
CCCCCCCCCCO| HBA: | 1 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 8 |
| MolWt: | 158.28 | Num_heavy_atoms: | 11 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD03602
Formula: C11H24O2
Smiles:
CCCCCCCC(CCO)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.74 | Num_rotatable_bonds: | 9 |
| MolWt: | 188.31 | Num_heavy_atoms: | 13 |
| TPSA: | 29.46 | NumAromaticRings: | 0 |
AD46578
Formula: C18H35ON
Smiles:
CCCCCCC=CCCCCCCCCCC(=N)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 6.56 | Num_rotatable_bonds: | 15 |
| MolWt: | 281.48 | Num_heavy_atoms: | 20 |
| TPSA: | 44.08 | NumAromaticRings: | 0 |
AD46579
Formula: C14H27O2N
Smiles:
CCCCCCCCCCCC(=O)CC(=N)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.86 |
| AlogP: | 4.4 | Num_rotatable_bonds: | 12 |
| MolWt: | 241.37 | Num_heavy_atoms: | 17 |
| TPSA: | 61.15 | NumAromaticRings: | 0 |
