GD004561

Name:

None

Formula:

C45H68O46S10

Smiles:

CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[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](O[C@@H]7O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]7OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])CC[C@@]4(C)[C@H]3CC[C@@]12C

Aglycone:

CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.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

Sugarmoiety:

OCC1OC(OC2C(O)C(O)OC(OC3OC(O)OC(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2059247

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

AD02694

Formula: C27H48O

Smiles:

CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

HBA:	1	RingCount:	4
HBD:	1	FractionCSP3:	1.0
AlogP:	7.47	Num_rotatable_bonds:	5
MolWt:	388.68	Num_heavy_atoms:	28
TPSA:	20.23	NumAromaticRings:	0