GD005613

Name:

SARASINOSIDE A2

Formula:

C62H98O26N2

Smiles:

CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@H](O[C@@H]3CC[C@]4(C)C5=CC[C@]6(C)[C@H](CC[C@H]6[C@H](C)CC(=O)C=C(C)C)C5=CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:

CC(C)=CC(=O)CC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC21C

Sugarmoiety:

CC(=O)NC1C(OC2COC(O)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O

Other Identifiers

• CHEMBL2071311

AD04744

Formula: C29H44O2

Smiles:

CC(C)=CC(=O)CC(C)C1CCC2C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC21C

HBA:	2	RingCount:	4
HBD:	1	FractionCSP3:	0.76
AlogP:	7.04	Num_rotatable_bonds:	4
MolWt:	424.67	Num_heavy_atoms:	31
TPSA:	37.3	NumAromaticRings:	0