GD033555

Name:

None

Formula:

C84H117O45N9

Smiles:

CC(=O)OC[C@@H]1O[C@H](OCCCn2cc(COc3cc(OCc4cnnn4CCCO[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc(OCc4cnnn4CCCO[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3)nn2)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](O)[C@H]1O

Aglycone:

COC(C)=O.COC(C)=O.COC(C)=O.OCCCn1cc(COc2cc(OCc3cnnn3CCCO)cc(OCc3cnnn3CCCO)c2)nn1

Sugarmoiety:

CC(=O)OC1C(C)OC(OC2C(O)OC(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1OC(C)OC(OC2C(O)OC(O)C(O)C2O)C1OC(C)=O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O

Other Identifiers

• CHEMBL4795538

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

AD21405

Formula: C24H33O6N9

Smiles:

OCCCn1cc(COc2cc(OCc3cnnn3CCCO)cc(OCc3cnnn3CCCO)c2)nn1

HBA:	15	RingCount:	4
HBD:	3	FractionCSP3:	0.5
AlogP:	0.35	Num_rotatable_bonds:	18
MolWt:	543.59	Num_heavy_atoms:	39
TPSA:	180.51	NumAromaticRings:	4