GD017274

Name:

None

Formula:

C66H100O78N8S10

Smiles:

[N-]=[N+]=NCCCCCC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]8O[C@H](C(=O)O)[C@H](O[C@@H]9O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]%10O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NS(=O)(=O)O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)[C@H]6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)cc1

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.[N-]=[N+]=NCCCCCC(=O)Nc1ccc(O)cc1

Sugarmoiety:

O=C(O)C1OC(OC2C(O)OC(OC3C(C(=O)O)OC(OC4C(O)OC(OC5C(C(=O)O)OC(OC6C(O)OC(OC7C(C(=O)O)OC(OC8C(O)OC(OC9C(C(=O)O)OC(O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4594985

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD00083

Formula: H3O3NS

Smiles:

NS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-1.25	Num_rotatable_bonds:	0
MolWt:	97.09	Num_heavy_atoms:	5
TPSA:	80.39	NumAromaticRings:	0

AD12341

Formula: C12H16O2N4

Smiles:

[N-]=[N+]=NCCCCCC(=O)Nc1ccc(O)cc1

HBA:	6	RingCount:	1
HBD:	2	FractionCSP3:	0.42
AlogP:	3.2	Num_rotatable_bonds:	7
MolWt:	248.29	Num_heavy_atoms:	18
TPSA:	98.09	NumAromaticRings:	1