GD015665

Name:

None

Formula:

C76H116O52N3S5

Smiles:

CCCCOC(=O)C=C(COC(=O)CCC)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(OC(=O)CCC)C5NC(C)=O)C(OC(=O)CCC)C4OS(=O)(=O)[O-])C(OC(=O)CCC)C3NC(C)=O)C(OC(=O)CCC)C2OS(=O)(=O)[O-])C(OC(=O)CCC)C1NC(C)=O

Aglycone:

CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCOC(=O)C=C(O)COC(=O)CCC.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(CO)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

• CHEMBL1627035

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

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	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

AD03646

Formula: C12H20O5

Smiles:

CCCCOC(=O)C=C(O)COC(=O)CCC

HBA:	5	RingCount:	0
HBD:	1	FractionCSP3:	0.67
AlogP:	2.11	Num_rotatable_bonds:	8
MolWt:	244.29	Num_heavy_atoms:	17
TPSA:	72.83	NumAromaticRings:	0