GD022269

Name:

NOVAEGUINOSIDE I

Formula:

C58H95O28S

Smiles:

CC(C)[C@H](C)[C@@H]1O[C@H]1[C@@](C)(O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@@]4(C)C3=CC[C@]21C

Aglycone:

CC(C)C(C)C1OC1C(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC21C

Sugarmoiety:

CC1OC(OC2C(OC3C(C)OC(OC4C(O)C(O)OC(CO)C4O)C(OC4OC(C)C(O)C(O)C4O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL504654

AD15117

Formula: C28H45O7S

Smiles:

CC(C)C(C)C1OC1C(C)(O)C1CCC2C3CC(O)C4CC(OS(=O)(=O)[O-])CCC4(C)C3=CCC21C

HBA:	7	RingCount:	5
HBD:	2	FractionCSP3:	0.93
AlogP:	4.19	Num_rotatable_bonds:	6
MolWt:	525.73	Num_heavy_atoms:	36
TPSA:	119.42	NumAromaticRings:	0