GD118622

Name:

octaacetylated shamimin

Formula:

C37H36O21

Smiles:

CC(=O)OCC1OC(c2c(OC(C)=O)cc3oc(-c4cc(OC(C)=O)c(O)cc4OC(C)=O)c(O)c(=O)c3c2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(O)c(-c3cc(OC(C)=O)c(O)cc3OC(C)=O)oc2c1.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CNP0441326

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

AD04010

Formula: C23H18O12

Smiles:

CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(O)c(-c3cc(OC(C)=O)c(O)cc3OC(C)=O)oc2c1

HBA:	12	RingCount:	3
HBD:	2	FractionCSP3:	0.17
AlogP:	2.57	Num_rotatable_bonds:	5
MolWt:	486.39	Num_heavy_atoms:	35
TPSA:	175.87	NumAromaticRings:	3