GD149933

Name:

2-({6-[(6-{[3,4-dihydroxy-2-(2-hydroxyicosanamido)hexadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4-[(4-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-acetamido-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C71H130O33N2

Smiles:

CCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3(C(=O)O)CC(OC4OC(CO)C(O)C(OC5OC(C(O)CO)C(O)C5O)C4O)C(N=C(C)O)C(C(O)C(O)CO)O3)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCC

Sugarmoiety:

OCC(O)C1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C1O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0043252

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

AD45614

Formula: C36H73O5N

Smiles:

CCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCC

HBA:	6	RingCount:	0
HBD:	5	FractionCSP3:	0.97
AlogP:	9.35	Num_rotatable_bonds:	33
MolWt:	599.98	Num_heavy_atoms:	42
TPSA:	113.51	NumAromaticRings:	0