GD137420

Name:

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

Formula:

C88H157O44N5

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(OC5(C(=O)O)CC(O)C(N)C(C(O)C(O)OC6(C(=O)O)CC(O)C(N)C(C(O)C(O)CO)O6)O5)C4O)C3N=C(C)O)C(OC3(C(=O)O)CC(O)C(N)C(C(O)C(O)CO)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)CO.NC1C(O)CC(OC(O)C(O)C2OC(O)(C(=O)O)CC(O)C2N)(C(=O)O)OC1C(O)C(O)CO

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

• CNP0118965

AD05355

Formula: C9H17O8N

Smiles:

NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO

HBA:	9	RingCount:	1
HBD:	8	FractionCSP3:	0.89
AlogP:	-4.05	Num_rotatable_bonds:	4
MolWt:	267.23	Num_heavy_atoms:	18
TPSA:	173.7	NumAromaticRings:	0

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

AD55519

Formula: C17H30O15N2

Smiles:

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

HBA:	17	RingCount:	2
HBD:	14	FractionCSP3:	0.88
AlogP:	-7.1	Num_rotatable_bonds:	9
MolWt:	502.43	Num_heavy_atoms:	34
TPSA:	316.17	NumAromaticRings:	0