GD007543

Name:

NOVAEGUINOSIDE D

Formula:

C48H77O22NS2

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)C=C[C@H](C)[C@H](C)C(=O)NCCS(=O)(=O)[O-])[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=CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC12C)C(C)C(=O)NCCS(=O)(=O)[O-]

Sugarmoiety:

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

Other Identifiers

• CHEMBL562963

AD06129

Formula: C30H47O9NS2

Smiles:

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

HBA:	10	RingCount:	4
HBD:	2	FractionCSP3:	0.83
AlogP:	3.51	Num_rotatable_bonds:	10
MolWt:	629.84	Num_heavy_atoms:	42
TPSA:	172.96	NumAromaticRings:	0