GD000037

Name:

None

Formula:

C34H53O26N3S5

Smiles:

CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc1cccc(NC(=O)CCCCC2CCSS2)c1

Aglycone:

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

Sugarmoiety:

CC(=O)NC1C(OCC(O)C(O)C(O)C(O)O)OC(O)C(O)C1OC1OC(C(=O)O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3559020

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

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