GD020863

Name:

None

Formula:

C33H53O22N3S4

Smiles:

CO[C@@H]1[C@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@H](OS(=O)(=O)O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)O[C@H]2C(=O)O)[C@H](NS(=O)(=O)O)[C@H]1O

Aglycone:

CNc1cccc(NC(=O)CCCCC2CCSS2)c1.NS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(CO)OC(OC2C(C(=O)O)OC(OCC(O)C(O)C(O)C(O)O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL1206277

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

AD00052

Formula: C15H22ON2S2

Smiles:

CNc1cccc(NC(=O)CCCCC2CCSS2)c1

HBA:	3	RingCount:	2
HBD:	2	FractionCSP3:	0.53
AlogP:	4.38	Num_rotatable_bonds:	7
MolWt:	310.49	Num_heavy_atoms:	20
TPSA:	41.13	NumAromaticRings:	1

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