GD016875

Name:

NOVAEGUINOSIDE C

Formula:

C45H74O22S2

Smiles:

CO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O[C@@H]4C[C@@H]5C(=CC[C@]6(C)[C@H]5CC[C@H]6[C@H](C)CC[C@H](OS(=O)(=O)[O-])C(C)C)[C@]5(C)CC[C@H](OS(=O)(=O)[O-])C[C@H]45)O[C@@H](CO)[C@H]3O)OC[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Aglycone:

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

Sugarmoiety:

COC1C(O)C(C)OC(OC2C(OC3C(O)C(O)OC(CO)C3O)OCC(O)C2O)C1O

Other Identifiers

• CHEMBL551970

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