GD031212

Name:

None

Formula:

C48H71O37N4S5

Smiles:

CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](C(=O)O)O[C@H](O[C@H]3[C@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc4cccc(NC(=O)CCCCC5CCSS5)c4)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CNc1cccc(NC(=O)CCCCC2CCSS2)c1.COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O

Sugarmoiety:

CC(=O)NC1C(OCC(O)C(O)C(O)C(O)O)OC(O)OC1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O

Other Identifiers

• CHEMBL3409451

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

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