GD115085

Name:

2-({2-carboxy-2-[(6-{[3,4-dihydroxy-2-(2-hydroxytetracosanamido)-14-methylhexadecyl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-5-acetamido-6-(1,2,3-trihydroxypropyl)oxan-4-yl}oxy)-5-[2-({2-carboxy-5-acetamido-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-(1,2,3-trihydroxypropyl)oxan-2-yl}oxy)acetamido]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Formula:

C86H154O39N4

Smiles:

CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(COC2(C(=O)O)CC(OC3(C(=O)O)CC(O)C(N=C(O)COC4(C(=O)O)CC(OC5OC(C)C(O)C(O)C5O)C(N=C(C)O)C(C(O)C(O)CO)O4)C(C(O)C(O)CO)O3)C(N=C(C)O)C(C(O)C(O)CO)O2)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC(C)CC

Aglycone:

CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCC(C)CC.COC1(C(=O)O)CC(OC2(C(=O)O)CC(O)C(N=C(O)COC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C(C(O)C(O)CO)O2)C(N=C(C)O)C(C(O)C(O)CO)O1

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0036549

AD45462

Formula: C41H83O5N

Smiles:

CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCC(C)CC

HBA:	6	RingCount:	0
HBD:	5	FractionCSP3:	0.98
AlogP:	11.16	Num_rotatable_bonds:	37
MolWt:	670.12	Num_heavy_atoms:	47
TPSA:	113.51	NumAromaticRings:	0

AD45463

Formula: C34H55O26N3

Smiles:

COC1(C(=O)O)CC(OC2(C(=O)O)CC(O)C(N=C(O)COC3(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O3)C(C(O)C(O)CO)O2)C(N=C(C)O)C(C(O)C(O)CO)O1

HBA:	29	RingCount:	3
HBD:	17	FractionCSP3:	0.82
AlogP:	-7.38	Num_rotatable_bonds:	21
MolWt:	921.81	Num_heavy_atoms:	63
TPSA:	487.58	NumAromaticRings:	0