GD005771

Name:

CIWUJIANOSIDE D2

Formula:

C53H82O22

Smiles:

C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](COC(C)=O)[C@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@H]3CC[C@@H]3C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@H]2C1

Aglycone:

C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C3CCC3C(C)(C)C(O)CCC43C)C2C1.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CHEMBL506729
• CNP0390177

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

AD04852

Formula: C28H42O3

Smiles:

C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C3CCC3C(C)(C)C(O)CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.82
AlogP:	6.37	Num_rotatable_bonds:	1
MolWt:	426.64	Num_heavy_atoms:	31
TPSA:	57.53	NumAromaticRings:	0