GD017716

Name:

THEASAPONINS F3

Formula:

C60H92O28

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)OC)C4CC[C@@]3(C)[C@@]1(C)C[C@H]2O

Aglycone:

CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC)C5CCC43C)C2CC1(C)C

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CHEMBL451398
• CNP0257178

AD12619

Formula: C38H58O9

Smiles:

CC=C(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)OC)C5CCC43C)C2CC1(C)C

HBA:	9	RingCount:	5
HBD:	3	FractionCSP3:	0.82
AlogP:	5.29	Num_rotatable_bonds:	5
MolWt:	658.87	Num_heavy_atoms:	47
TPSA:	139.59	NumAromaticRings:	0