GD012234

Name:

Quillaic Acid Alpha-L-Arap-(1->4)-Alpha-L-Arap-(1->3)-Beta-D-Xylp-(1->4)-Alpha-L-Rhap-(1->2)-Beta-D-Fucopyranosyl Ester

Formula:

C57H90O25

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CCC5[C@]6(C)CC[C@H](O)[C@@](C)(C=O)[C@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)O[C@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O[C@@H]2OC[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

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

Sugarmoiety:

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(OC5OCC(O)C(O)C5O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL405491
• CNP0349786

AD00118

Formula: C30H46O5

Smiles:

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

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	5.38	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0