GD031168

Name:

None

Formula:

C93H104O32N12Cl2

Smiles:

CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]2C(=O)N[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NC(=O)CCC(=O)N(CCCCNC(=O)c3cccc(O)c3O)CCCNC(=O)c3cccc(O)c3O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:

CC1OC(O)CC(C)(NC(=O)CCC(=O)N(CCCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)C1O.CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4474259

AD00637

Formula: C55H52O17N8Cl2

Smiles:

CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	25	RingCount:	10
HBD:	16	FractionCSP3:	0.28
AlogP:	2.4	Num_rotatable_bonds:	8
MolWt:	1143.94	Num_heavy_atoms:	80
TPSA:	406.86	NumAromaticRings:	5

AD20099

Formula: C32H44O11N4

Smiles:

CC1OC(O)CC(C)(NC(=O)CCC(=O)N(CCCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)C1O

HBA:	15	RingCount:	3
HBD:	9	FractionCSP3:	0.5
AlogP:	0.81	Num_rotatable_bonds:	15
MolWt:	660.72	Num_heavy_atoms:	47
TPSA:	238.22	NumAromaticRings:	2