GD037258

Name:

None

Formula:

C109H160O60N12

Smiles:

CC(=O)OC[C@@H]1O[C@H](OCCCn2cc(COCC(COCc3cn(CCCO[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)nn3)(COCc3cn(CCCO[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)nn3)COCc3cn(CCCO[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)nn3)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.COC(C)=O.OCCCn1cc(COCC(COCc2cn(CCCO)nn2)(COCc2cn(CCCO)nn2)COCc2cn(CCCO)nn2)nn1

Sugarmoiety:

CC(=O)OC1C(C)OC(OC2C(O)OC(O)C(O)C2O)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1OOC(C)OC1OC1C(O)OC(O)C(O)C1O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O.CC(=O)OCC1OC(O)C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(O)C1O

Other Identifiers

• CHEMBL4789575

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

AD23482

Formula: C29H48O8N12

Smiles:

OCCCn1cc(COCC(COCc2cn(CCCO)nn2)(COCc2cn(CCCO)nn2)COCc2cn(CCCO)nn2)nn1

HBA:	20	RingCount:	4
HBD:	4	FractionCSP3:	0.72
AlogP:	-1.26	Num_rotatable_bonds:	28
MolWt:	692.78	Num_heavy_atoms:	49
TPSA:	240.68	NumAromaticRings:	4