GD127537

Name:

None

Formula:

C112H158O44NCl3

Smiles:

C#CC#CCC(Cl)C(O)C(O)C(OC1OC(C(O)CO)C(O)C1O)C(O)C(O)CC(OC1OCC(O)C(O)C1O)C(OC1OC(CO)C(O)C1O)C(O)CC1OC(C2OC3CCC(C)(C4OC5C(Cl)CC(C6OC7C(O)CC(C8CCC9OC(C%10CCC%11OC%12CC%13OC%14CCC(C=CC=CCC(N)CC=CC=CCC#CCCC#CC=CCl)OC%14CC%13OC%12CC(O)C%11O%10)C(C)CC9O8)OC7CC6O)OC5CC4O)OC3C(O)C2O)C(O)C(O)C1O

Aglycone:

C#CC#CCCCl.CC(O)C(O)C(C)O.CC1CC2OC(C3CC(O)C4OC(C5CC(Cl)C6OC(C7(C)CCC8OCC(O)C(O)C8O7)C(O)CC6O5)C(O)CC4O3)CCC2OC1C1CCC2OC3CC4OC5CCC(C=CC=CCC(N)CC=CC=CCC#CCCC#CC=CCl)OC5CC4OC3CC(O)C2O1

Sugarmoiety:

OCC(O)C1OC(O)C(O)C1O.OCC1OC(OC(C(O)CC2OC(O)C(O)C(O)C2O)C(COO)OC2OCC(O)C(O)C2O)C(O)C1O.OO

Other Identifiers

• CNP0429945

AD45874

Formula: C7H5Cl

Smiles:

C#CC#CCCCl

HBA:	0	RingCount:	0
HBD:	0	FractionCSP3:	0.33
AlogP:	1.25	Num_rotatable_bonds:	1
MolWt:	112.56	Num_heavy_atoms:	7
TPSA:	0.0	NumAromaticRings:	0

AD45875

Formula: C5H12O3

Smiles:

CC(O)C(O)C(C)O

HBA:	3	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.89	Num_rotatable_bonds:	2
MolWt:	120.15	Num_heavy_atoms:	8
TPSA:	60.69	NumAromaticRings:	0

AD47656

Formula: C74H101O19NCl2

Smiles:

CC1CC2OC(C3CC(O)C4OC(C5CC(Cl)C6OC(C7(C)CCC8OCC(O)C(O)C8O7)C(O)CC6O5)C(O)CC4O3)CCC2OC1C1CCC2OC3CC4OC5CCC(C=CC=CCC(N)CC=CC=CCC#CCCC#CC=CCl)OC5CC4OC3CC(O)C2O1

HBA:	20	RingCount:	13
HBD:	8	FractionCSP3:	0.81
AlogP:	5.9	Num_rotatable_bonds:	13
MolWt:	1355.49	Num_heavy_atoms:	94
TPSA:	267.39	NumAromaticRings:	0