GD005557

Name:

None

Formula:

C45H83O61NS13

Smiles:

CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]4O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O

Aglycone:

CCCCCCCCCCCCCCCCCC(=O)NCCCO.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

OC1OC(OC2C(O)OC(OC3C(O)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2079033

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

AD01970

Formula: C21H43O2N

Smiles:

CCCCCCCCCCCCCCCCCC(=O)NCCCO

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.95
AlogP:	5.75	Num_rotatable_bonds:	19
MolWt:	341.58	Num_heavy_atoms:	24
TPSA:	49.33	NumAromaticRings:	0