GD022536

Name:

PURSAETHOSIDE C

Formula:

C59H95O27N

Smiles:

CC(=O)N[C@H]1[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)[C@H](O)[C@]23C)C1(C)C

Aglycone:

CC1(C)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

Sugarmoiety:

CC(=O)NC1C(O)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(OC2OCC(O)(CO)C2O)C(O)C1O

Other Identifiers

• CHEMBL501152

AD15264

Formula: C30H48O5

Smiles:

CC1(C)CCC2(C(=O)O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.9
AlogP:	5.18	Num_rotatable_bonds:	1
MolWt:	488.71	Num_heavy_atoms:	35
TPSA:	97.99	NumAromaticRings:	0