GD037211

Name:

None

Formula:

C178H190O50N20Cl4

Smiles:

CC(C)C[C@H](C(=O)N[C@@H]1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2C[C@@](C)(NCCCCCCCc4ccccc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@H]3NC(=O)[C@H](CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC2=O)n1cc(COc2ccc(-c3ccc(OCc4cn([C@H](CC(C)C)C(=O)N[C@@H]5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6C[C@@](C)(NCCCCCCCc8ccccc8)[C@H](O)[C@H](C)O6)Oc6ccc(cc6Cl)[C@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@H]7NC(=O)[C@H](CC(=O)O)NC5=O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@H](C(=O)O)NC6=O)nn4)cc3)cc2)nn1

Aglycone:

CC(C)CC(C(=O)NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O)n1cc(COc2ccc(-c3ccc(OCc4cn(C(CC(C)C)C(=O)NC5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O)Oc6ccc(cc6Cl)C(O)C6NC(=O)C(NC(=O)C7NC(=O)C(CC(=O)O)NC5=O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC6=O)nn4)cc3)cc2)nn1.CC1OC(O)CC(C)(NCCCCCCCc2ccccc2)C1O.CC1OC(O)CC(C)(NCCCCCCCc2ccccc2)C1O

Sugarmoiety:

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

Other Identifiers

• CHEMBL4759572

AD21080

Formula: C20H33O3N

Smiles:

CC1OC(O)CC(C)(NCCCCCCCc2ccccc2)C1O

HBA:	4	RingCount:	2
HBD:	3	FractionCSP3:	0.7
AlogP:	3.02	Num_rotatable_bonds:	9
MolWt:	335.49	Num_heavy_atoms:	24
TPSA:	61.72	NumAromaticRings:	1

AD23455

Formula: C126H108O36N18Cl4

Smiles:

CC(C)CC(C(=O)NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C3NC(=O)C(CC(=O)O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC2=O)n1cc(COc2ccc(-c3ccc(OCc4cn(C(CC(C)C)C(=O)NC5Cc6ccc(c(Cl)c6)Oc6cc7cc(c6O)Oc6ccc(cc6Cl)C(O)C6NC(=O)C(NC(=O)C7NC(=O)C(CC(=O)O)NC5=O)c5ccc(O)c(c5)-c5c(O)cc(O)cc5C(C(=O)O)NC6=O)nn4)cc3)cc2)nn1

HBA:	54	RingCount:	24
HBD:	26	FractionCSP3:	0.25
AlogP:	10.64	Num_rotatable_bonds:	23
MolWt:	2544.11	Num_heavy_atoms:	180
TPSA:	817.5	NumAromaticRings:	14