GD004405

Name:

TEICOPLANIN A2-1

Formula:

C90H95O33N9Cl2

Smiles:

CCCCCC=CCCC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H]4NC(=O)[C@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@H](O)[C@H]1O

Aglycone:

CCCCCC=CCCC(N)=O.NC1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC3=O

Sugarmoiety:

CC(=O)NC1C(O)OC(CO)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1908353
• CHEMBL3085158
• CHEMBL4297191

AD02660

Formula: C60H45O18N7Cl2

Smiles:

NC1C(=O)NC2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)NC3=O

HBA:	25	RingCount:	13
HBD:	16	FractionCSP3:	0.16
AlogP:	4.98	Num_rotatable_bonds:	1
MolWt:	1198.94	Num_heavy_atoms:	85
TPSA:	407.22	NumAromaticRings:	7

AD03852

Formula: C10H19ON

Smiles:

CCCCCC=CCCC(N)=O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.7
AlogP:	2.39	Num_rotatable_bonds:	7
MolWt:	169.27	Num_heavy_atoms:	12
TPSA:	43.09	NumAromaticRings:	0