GD004025

Name:

APROSULATE

Formula:

C27H50O70N2S16

Smiles:

O=C(NCCCNC(=O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@H](COS(=O)(=O)O)OS(=O)(=O)O

Aglycone:

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.[NH]CCC[NH]

Sugarmoiety:

O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

Other Identifiers

• CHEMBL2110864

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

AD03572

Formula: C3H8N2

Smiles:

[NH]CCC[NH]

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.06	Num_rotatable_bonds:	2
MolWt:	72.11	Num_heavy_atoms:	5
TPSA:	47.6	NumAromaticRings:	0