GD139150

Name:

methyl 5-(acetyloxy)-6-[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-2-{[4-(acetyloxy)-5-[3-(acetyloxy)tetradecanamido]-6-{[3,4-bis(acetyloxy)-5-[3-(acetyloxy)tetradecanamido]-6-[(dimethoxyphosphoryl)oxy]oxan-2-yl]methoxy}-3-[(dimethoxyphosphoryl)oxy]oxan-2-yl]methoxy}-4-{[4,5-bis(acetyloxy)-6-[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-2-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylate

Formula:

C88H142O45N2P2

Smiles:

CCCCCCCCCCCC(CC(O)=NC1C(OP(=O)(OC)OC)OC(COC2OC(COC3(C(=O)OC)CC(OC4(C(=O)OC)CC(OC(C)=O)C(OC(C)=O)C(C(COC(C)=O)COC(C)=O)O4)C(OC(C)=O)C(C(COC(C)=O)COC(C)=O)O3)C(OP(=O)(OC)OC)C(OC(C)=O)C2N=C(O)CC(CCCCCCCCCCC)OC(C)=O)C(OC(C)=O)C1OC(C)=O)OC(C)=O

Aglycone:

CC(=O)OCCCOC(C)=O.CC(=O)OCCCOC(C)=O.CCCCCCCCCCCC(CC(=N)O)OC(C)=O.CCCCCCCCCCCC(CC(=N)O)OC(C)=O.COP(=O)(O)OC.COP(=O)(O)OC

Sugarmoiety:

CO.CO.COC(=O)C1(OCC2OC(OCC3OOC(O)C(OC(C)=O)C3OC(C)=O)C(O)C(OC(C)=O)O2)CC(OC2(C(=O)OC)CC(OC(C)=O)C(OC(C)=O)C(O)O2)C(OC(C)=O)C(O)O1

Other Identifiers

• CNP0420876

AD02080

Formula: C2H7O4P

Smiles:

COP(=O)(O)OC

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	0.38	Num_rotatable_bonds:	2
MolWt:	126.05	Num_heavy_atoms:	7
TPSA:	55.76	NumAromaticRings:	0

AD53788

Formula: C7H12O4

Smiles:

CC(=O)OCCCOC(C)=O

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	0.71
AlogP:	0.5	Num_rotatable_bonds:	4
MolWt:	160.17	Num_heavy_atoms:	11
TPSA:	52.6	NumAromaticRings:	0

AD53789

Formula: C16H31O3N

Smiles:

CCCCCCCCCCCC(CC(=N)O)OC(C)=O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.88
AlogP:	4.76	Num_rotatable_bonds:	13
MolWt:	285.43	Num_heavy_atoms:	20
TPSA:	70.38	NumAromaticRings:	0