GD123078

Name:

sch 58775

Formula:

C72H99O39NCl2

Smiles:

COCC1OC(OC2OCC3OC4(OCC(OC(=O)c5c(C)cc(O)cc5O)C(OC=O)C4O)OC3C2O)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2OC(C)C3OC4(CC(O)C(OC5CC(OC6CC(C)([NH+]([O-])O)C(OC)C(C)O6)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3(C)C2O)C1O

Aglycone:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2.COC1C(C)OC(O)CC1(C)[NH+]([O-])O.COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O.Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C(O)C1OC=O

Sugarmoiety:

CC1OC(O)CC(O)C1O.COCC1OC(O)C(OC)C(O)C1OC1OC(C)C(OC)C(O)C1O

Other Identifiers

• CNP0445602

AD01374

Formula: C13H22O8

Smiles:

CC1OC2(CC(O)C1O)OC1C(C)OC(O)C(O)C1(C)O2

HBA:	8	RingCount:	3
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.56	Num_rotatable_bonds:	0
MolWt:	306.31	Num_heavy_atoms:	21
TPSA:	117.84	NumAromaticRings:	0

AD01435

Formula: C11H8O4Cl2

Smiles:

COc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.22
AlogP:	2.71	Num_rotatable_bonds:	2
MolWt:	251.06	Num_heavy_atoms:	15
TPSA:	66.76	NumAromaticRings:	1

AD07918

Formula: C19H22O13

Smiles:

Cc1cc(O)cc(O)c1C(=O)OC1COC2(OC3COC(O)C(O)C3O2)C(O)C1OC=O

HBA:	13	RingCount:	4
HBD:	5	FractionCSP3:	0.58
AlogP:	-1.99	Num_rotatable_bonds:	4
MolWt:	458.37	Num_heavy_atoms:	32
TPSA:	190.67	NumAromaticRings:	1

AD49644

Formula: C8H17O5N

Smiles:

COC1C(C)OC(O)CC1(C)[NH+]([O-])O

HBA:	6	RingCount:	1
HBD:	3	FractionCSP3:	1.0
AlogP:	-1.34	Num_rotatable_bonds:	2
MolWt:	207.23	Num_heavy_atoms:	14
TPSA:	86.42	NumAromaticRings:	0