GD014215

Name:

None

Formula:

C33H53O19N3S3

Smiles:

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

Aglycone:

CNc1cccc(NC(=O)CCCCC2CCSS2)c1.COS(=O)(=O)O

Sugarmoiety:

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

Other Identifiers

• CHEMBL1207816

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

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