GD016003

Name:

PURSAETHOSIDE B

Formula:

C59H95O26N

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[C@]23C)C1(C)C

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

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

• CHEMBL450671

AD00309

Formula: C30H48O4

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0