GD004284

Name:

None

Formula:

C41H47O74N3S16

Smiles:

O=S(=O)([O-])OC[C@@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3[C@H](OS(=O)(=O)[O-])[C@H](O[C@H]4[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@H]4OCCCn4cc(-c5ccccc5)nn4)O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]

Aglycone:

COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.O=S(=O)([O-])O.OCCCn1cc(-c2ccccc2)nn1

Sugarmoiety:

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4OC(OC5OOC(O)OC5O)OC(O)C4O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL604568

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

AD03687

Formula: C11H13ON3

Smiles:

OCCCn1cc(-c2ccccc2)nn1

HBA:	4	RingCount:	2
HBD:	1	FractionCSP3:	0.27
AlogP:	1.33	Num_rotatable_bonds:	4
MolWt:	203.25	Num_heavy_atoms:	15
TPSA:	50.94	NumAromaticRings:	2