GD000683

Name:

None

Formula:

C79H85O25N10Cl3

Smiles:

CCCN[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)NCC(=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)(Nc3ccc(Cl)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:

CC1OC(O)CC(C)(Nc2ccc(Cl)cc2)C1O.CCCNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCC(=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

• CHEMBL2374186

AD00546

Formula: C14H18O3NCl

Smiles:

CC1OC(O)CC(C)(Nc2ccc(Cl)cc2)C1O

HBA:	4	RingCount:	2
HBD:	3	FractionCSP3:	0.54
AlogP:	2.0	Num_rotatable_bonds:	2
MolWt:	271.74	Num_heavy_atoms:	18
TPSA:	61.72	NumAromaticRings:	1

AD00736

Formula: C59H59O18N9Cl2

Smiles:

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

HBA:	27	RingCount:	10
HBD:	17	FractionCSP3:	0.32
AlogP:	2.29	Num_rotatable_bonds:	12
MolWt:	1229.05	Num_heavy_atoms:	86
TPSA:	435.96	NumAromaticRings:	5