GD153550

Name:

5-(2-{[2-carboxy-6-(1,3-dihydroxy-2-methoxypropyl)-5-acetamido-4-hydroxyoxan-2-yl]oxy}acetamido)-2-({2-[(6-{[3,4-dihydroxy-2-(2-hydroxytricosanamido)octadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C76H139O32N3

Smiles:

CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(N=C(O)COC4(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(CO)OC)O4)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

Aglycone:

CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCC.COC(CO)C(O)C1OC(OCC(O)=NC2C(O)CC(O)(C(=O)O)OC2C(O)C(O)CO)(C(=O)O)CC(O)C1N=C(C)O

Sugarmoiety:

OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0409833

AD50039

Formula: C23H38O18N2

Smiles:

COC(CO)C(O)C1OC(OCC(O)=NC2C(O)CC(O)(C(=O)O)OC2C(O)C(O)CO)(C(=O)O)CC(O)C1N=C(C)O

HBA:	20	RingCount:	2
HBD:	12	FractionCSP3:	0.83
AlogP:	-5.39	Num_rotatable_bonds:	14
MolWt:	630.55	Num_heavy_atoms:	43
TPSA:	338.54	NumAromaticRings:	0

AD53259

Formula: C41H83O5N

Smiles:

CCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCC

HBA:	6	RingCount:	0
HBD:	5	FractionCSP3:	0.98
AlogP:	11.3	Num_rotatable_bonds:	38
MolWt:	670.12	Num_heavy_atoms:	47
TPSA:	113.51	NumAromaticRings:	0