GD018060

Name:

None

Formula:

C45H54O76N2S17

Smiles:

CN(C)c1cccc2c(S(=O)(=O)NCCCO[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])cccc12

Aglycone:

CN(C)c1cccc2c(S(=O)(=O)NCCCO)cccc12.COS(=O)(=O)[O-].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.O=S(=O)([O-])O.O=S(=O)([O-])O

Sugarmoiety:

OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4OC(O)OC(OC5OOC(O)OC5O)C4O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2029015

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

AD05984

Formula: C15H20O3N2S

Smiles:

CN(C)c1cccc2c(S(=O)(=O)NCCCO)cccc12

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.33
AlogP:	1.57	Num_rotatable_bonds:	6
MolWt:	308.4	Num_heavy_atoms:	21
TPSA:	69.64	NumAromaticRings:	2