GD116113

Name:

5-acetamido-2-({2-[(6-{[2-(hexacos-17-enamido)-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C82H148O31N2

Smiles:

CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)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)C(O)CCCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC

Sugarmoiety:

CC(=O)CC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0241649

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

AD45739

Formula: C44H87O3N

Smiles:

CCCCCCCCC=CCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.93
AlogP:	14.3	Num_rotatable_bonds:	40
MolWt:	678.18	Num_heavy_atoms:	48
TPSA:	73.05	NumAromaticRings:	0