GD131534

Name:

6-(2-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,3-dihydroxypropyl)-2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-({6-[(2-hexacosanamido-3-hydroxyoctadecyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-5-hydroxy-2-(hydroxymethyl)oxan-4-yl)oxy]-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Formula:

C87H157O34N3

Smiles:

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3CC(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)C(O)CCCCCCCCCCCCCCC

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.CCCCCCCCCCCCCCCCCCCCCCCCCC(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)C1O

Other Identifiers

• CNP0325961

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

AD49604

Formula: C44H89O3N

Smiles:

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.98
AlogP:	14.53	Num_rotatable_bonds:	41
MolWt:	680.2	Num_heavy_atoms:	48
TPSA:	73.05	NumAromaticRings:	0