GD017359

Name:

PERACETYL ILEXOSIDE II

Formula:

C69H98O29

Smiles:

CC(=O)OC[C@@H]1O[C@H](OC(=O)[C@@]23CC[C@H](C)[C@@](C)(OC(C)=O)[C@H]2C2=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](OC(C)=O)[C@H](O[C@@H]7O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]7OC(C)=O)[C@H]6OC(C)=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]2(C)CC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

CC(=O)OC1(C)C(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C21.COC(C)=O.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(OC2OCOC(O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL506853
• CNP0077988

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD12395

Formula: C32H50O5

Smiles:

CC(=O)OC1(C)C(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C21

HBA:	5	RingCount:	5
HBD:	2	FractionCSP3:	0.88
AlogP:	6.78	Num_rotatable_bonds:	2
MolWt:	514.75	Num_heavy_atoms:	37
TPSA:	83.83	NumAromaticRings:	0