GD114741

Name:

5-amino-6-(3-{[5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-1,2-dihydroxypropyl)-2-{[2-({4,5-dihydroxy-6-[(3-hydroxy-1-octadecanamidooctadec-4-en-2-yl)oxy]-2-(hydroxymethyl)oxan-3-yl}oxy)-5-{[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid

Formula:

C80H144O37N4

Smiles:

CCCCCCCCCCCCCC=CC(O)C(CN=C(O)CCCCCCCCCCCCCCCCC)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3N=C(C)O)C(OC3(C(=O)O)CC(O)C(N)C(C(O)C(O)COC4(C(=O)O)CC(O)C(N)C(C(O)C(O)CO)O4)O3)C2O)C(O)C1O

Aglycone:

CCCCCCCCCCCCCC=CC(O)C(O)CN=C(O)CCCCCCCCCCCCCCCCC.NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)COC1(C(=O)O)CC(O)C(N)C(C(O)C(O)CO)O1

Sugarmoiety:

CC(O)=NC1C(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

• CNP0018177

AD45251

Formula: C36H71O3N

Smiles:

CCCCCCCCCCCCCC=CC(O)C(O)CN=C(O)CCCCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.92
AlogP:	11.18	Num_rotatable_bonds:	32
MolWt:	565.97	Num_heavy_atoms:	40
TPSA:	73.05	NumAromaticRings:	0

AD45252

Formula: C18H32O15N2

Smiles:

NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)COC1(C(=O)O)CC(O)C(N)C(C(O)C(O)CO)O1

HBA:	17	RingCount:	2
HBD:	14	FractionCSP3:	0.89
AlogP:	-7.05	Num_rotatable_bonds:	10
MolWt:	516.45	Num_heavy_atoms:	35
TPSA:	316.17	NumAromaticRings:	0