GD004117

Name:

None

Formula:

C76H121O52N3S5

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

• CHEMBL1207560

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

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