GD014399

Name:

None

Formula:

C90H97O34N9Cl2

Smiles:

CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC1c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(=O)CCCCCCC(C)C)Oc2ccc(cc2Cl)C(O)C2NC(=O)C(N)c4ccc(O)c(c4)Oc4cc(O)cc(c4)C(NC2=O)C(=O)NC3C(=O)NC2C(=O)NC1C(=O)N[C@H](C(=O)O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1-c1cc2ccc1O

Aglycone:

CC(C)CCCCCCC(N)=O.NC1C(=O)NC2C(=O)NC(C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(O)cc(c2)Oc2cc1ccc2O

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

• CHEMBL3215342

AD00631

Formula: C10H21ON

Smiles:

CC(C)CCCCCCC(N)=O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.9
AlogP:	2.47	Num_rotatable_bonds:	7
MolWt:	171.28	Num_heavy_atoms:	12
TPSA:	43.09	NumAromaticRings:	0

AD10591

Formula: C60H45O19N7Cl2

Smiles:

NC1C(=O)NC2C(=O)NC(C(=O)NC3C(=O)NC4C(=O)NC(C(=O)NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(O)cc(c2)Oc2cc1ccc2O

HBA:	26	RingCount:	13
HBD:	17	FractionCSP3:	0.16
AlogP:	4.48	Num_rotatable_bonds:	1
MolWt:	1214.93	Num_heavy_atoms:	86
TPSA:	427.45	NumAromaticRings:	7