GD139627

Name:

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

Formula:

C79H138O37N4

Smiles:

CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)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(CO)OC5(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O5)O4)O3)C2O)C(O)C1O)N=C(O)CCCCCCCCCCCCCCC

Aglycone:

CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(OC(CO)C(O)C3OC(O)(C(=O)O)CC(O)C3N=C(C)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)CCCCCCCCCCCCCCC

Sugarmoiety:

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

Other Identifiers

• CNP0001751

AD45738

Formula: C33H53O25N3

Smiles:

CC(O)=NC1C(O)CC(OC(CO)C(O)C2OC(OC(CO)C(O)C3OC(O)(C(=O)O)CC(O)C3N=C(C)O)(C(=O)O)CC(O)C2N=C(C)O)(C(=O)O)OC1C(O)C(O)CO

HBA:	28	RingCount:	3
HBD:	17	FractionCSP3:	0.82
AlogP:	-7.0	Num_rotatable_bonds:	19
MolWt:	891.78	Num_heavy_atoms:	61
TPSA:	478.35	NumAromaticRings:	0

AD46413

Formula: C34H67O3N

Smiles:

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

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.91
AlogP:	10.4	Num_rotatable_bonds:	30
MolWt:	537.91	Num_heavy_atoms:	38
TPSA:	73.05	NumAromaticRings:	0