GD138721

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-icosanamidooctadec-4-en-1-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Formula:

C80H142O34N4

Smiles:

CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3N=C(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)N=C(O)CCCCCCCCCCCCCCCCCCC

Aglycone:

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.CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCC

Sugarmoiety:

CC(O)=NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)OC(CO)C(O)C1O

Other Identifiers

• CNP0051533

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

AD45723

Formula: C38H75O3N

Smiles:

CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCCCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.92
AlogP:	11.96	Num_rotatable_bonds:	34
MolWt:	594.02	Num_heavy_atoms:	42
TPSA:	73.05	NumAromaticRings:	0