GD014405

Name:

None

Formula:

C52H80O46N3S5

Smiles:

CCCCOC(=O)C=C(CO)OC1OC(COS(=O)(=O)[O-])C(OC2OC(C(=O)OCCCC)C(OC3OC(COS(=O)(=O)[O-])C(OC4OC(C(=O)OCCCC)C(OC5OC(COS(=O)(=O)[O-])C(O)C(O)C5NC(C)=O)C(O)C4OS(=O)(=O)[O-])C(O)C3NC(C)=O)C(O)C2OS(=O)(=O)[O-])C(O)C1NC(C)=O

Aglycone:

CCCCOC(=O)C=C(O)CO.CCCCOC=O.CCCCOC=O.COS(=O)(=O)[O-].COS(=O)(=O)[O-].COS(=O)(=O)[O-].O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

CC(=O)NC1C(O)OC(O)C(OC2OC(O)C(OC3OC(O)C(OC4OC(O)C(OC5OC(O)C(O)C(O)C5NC(C)=O)C(O)C4O)C(O)C3NC(C)=O)C(O)C2O)C1O

Other Identifiers

• CHEMBL1627033

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

AD01542

Formula: C5H10O2

Smiles:

CCCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.8
AlogP:	0.96	Num_rotatable_bonds:	4
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	26.3	NumAromaticRings:	0

AD10475

Formula: C8H14O4

Smiles:

CCCCOC(=O)C=C(O)CO

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.62
AlogP:	0.76	Num_rotatable_bonds:	5
MolWt:	174.2	Num_heavy_atoms:	12
TPSA:	66.76	NumAromaticRings:	0