GD032902

Name:

NOVAEGUINOSIDE A

Formula:

C33H53O16S3

Smiles:

CC(C)[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](O)[C@H](O)[C@H](C)[C@H]4OS(=O)(=O)[O-])[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)C3=CC[C@@]12C)OS(=O)(=O)[O-]

Aglycone:

CC(C)C(CCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C)OS(=O)(=O)[O-].O=S(=O)([O-])O

Sugarmoiety:

CC1C(O)C(O)OC(O)C1O

Other Identifiers

• CHEMBL556940

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

AD12099

Formula: C27H44O9S2

Smiles:

CC(C)C(CCC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C)OS(=O)(=O)[O-]

HBA:	9	RingCount:	4
HBD:	1	FractionCSP3:	0.93
AlogP:	4.3	Num_rotatable_bonds:	9
MolWt:	576.77	Num_heavy_atoms:	38
TPSA:	153.09	NumAromaticRings:	0