GD017540

Name:

None

Formula:

C88H95O25N10Cl4

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(c3OC2OC(C[N+](C)(C)CCO)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:

CC1OC(O)CC(C)(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)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.C[N+](C)(C)CCO

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL442123

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

AD02481

Formula: C23H25O4NCl2

Smiles:

CC1OC(O)CC(C)(NCc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1O

HBA:	5	RingCount:	3
HBD:	3	FractionCSP3:	0.43
AlogP:	3.91	Num_rotatable_bonds:	6
MolWt:	426.34	Num_heavy_atoms:	28
TPSA:	70.95	NumAromaticRings:	2

AD12502

Formula: C5H14ON

Smiles:

C[N+](C)(C)CCO

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.32	Num_rotatable_bonds:	2
MolWt:	104.17	Num_heavy_atoms:	7
TPSA:	20.23	NumAromaticRings:	0