GD008378

Name:

None

Formula:

C71H82O46N6S7

Smiles:

O=C(NC[C@@H]1O[C@H](O[C@@H]2[C@H](COS(=O)(=O)O)O[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CNC(=O)OCc5ccccc5)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]4NC(=O)OCc4ccccc4)[C@@H](NC(=O)OCc4ccccc4)C[C@@H](NC(=O)OCc4ccccc4)[C@H]3OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](NC(=O)OCc2ccccc2)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)OCc1ccccc1

Aglycone:

CNC(=O)OCc1ccccc1.CNC(=O)OCc1ccccc1.COS(=O)(=O)O.NC(=O)OCc1ccccc1.NC(=O)OCc1ccccc1.O=C(NC1CC(NC(=O)OCc2ccccc2)C(OS(=O)(=O)O)C(O)C1O)OCc1ccccc1.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(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2385495

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

AD01480

Formula: C9H11O2N

Smiles:

CNC(=O)OCc1ccccc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.22
AlogP:	1.54	Num_rotatable_bonds:	2
MolWt:	165.19	Num_heavy_atoms:	12
TPSA:	38.33	NumAromaticRings:	1

AD05503

Formula: C8H9O2N

Smiles:

NC(=O)OCc1ccccc1

HBA:	3	RingCount:	1
HBD:	2	FractionCSP3:	0.12
AlogP:	1.28	Num_rotatable_bonds:	2
MolWt:	151.16	Num_heavy_atoms:	11
TPSA:	52.32	NumAromaticRings:	1

AD06692

Formula: C22H26O10N2S

Smiles:

O=C(NC1CC(NC(=O)OCc2ccccc2)C(OS(=O)(=O)O)C(O)C1O)OCc1ccccc1

HBA:	12	RingCount:	3
HBD:	5	FractionCSP3:	0.36
AlogP:	0.89	Num_rotatable_bonds:	8
MolWt:	510.52	Num_heavy_atoms:	35
TPSA:	180.72	NumAromaticRings:	2