GD000883

Name:

None

Formula:

C79H101O58N3S8

Smiles:

CCCC(=O)OCC(=CC(=O)OCc1ccccc1)OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)OCc3ccccc3)C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)OCc5ccccc5)C(OC5OC(COS(=O)(=O)[O-])C(O)C(OC(=O)CCC)C5NS(=O)(=O)[O-])C(OC(=O)CCC)C4OS(=O)(=O)[O-])C(OC(=O)CCC)C3NS(=O)(=O)[O-])C(OC(=O)CCC)C2OS(=O)(=O)[O-])C(OC(=O)CCC)C1NS(=O)(=O)[O-]

Aglycone:

CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)OCC(O)=CC(=O)OCc1ccccc1.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].NS(=O)(=O)[O-].O=COCc1ccccc1.O=COCc1ccccc1.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1OC1OC(O)C(OC2OC(CO)C(OC3OC(O)C(OC4OC(O)C(O)C(O)C4O)C(O)O3)C(O)C2O)C(O)O1

Other Identifiers

• CHEMBL415183

AD00426

Formula: HO4S

Smiles:

O=S(=O)([O-])O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.0
AlogP:	-1.0	Num_rotatable_bonds:	0
MolWt:	97.07	Num_heavy_atoms:	5
TPSA:	77.43	NumAromaticRings:	0

AD00581

Formula: CH3O4S

Smiles:

COS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.91	Num_rotatable_bonds:	1
MolWt:	111.1	Num_heavy_atoms:	6
TPSA:	66.43	NumAromaticRings:	0

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD00923

Formula: C15H18O5

Smiles:

CCCC(=O)OCC(O)=CC(=O)OCc1ccccc1

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.33
AlogP:	2.52	Num_rotatable_bonds:	7
MolWt:	278.3	Num_heavy_atoms:	20
TPSA:	72.83	NumAromaticRings:	1

AD00924

Formula: H2O3NS

Smiles:

NS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-1.59	Num_rotatable_bonds:	0
MolWt:	96.09	Num_heavy_atoms:	5
TPSA:	83.22	NumAromaticRings:	0

AD00925

Formula: C8H8O2

Smiles:

O=COCc1ccccc1

HBA:	2	RingCount:	1
HBD:	0	FractionCSP3:	0.12
AlogP:	1.36	Num_rotatable_bonds:	3
MolWt:	136.15	Num_heavy_atoms:	10
TPSA:	26.3	NumAromaticRings:	1