GD001636

Name:

None

Formula:

C91H101O30N10F3Cl2

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)c(CNCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c(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)(NCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Aglycone:

CC1OC(O)CC(C)(NCc2ccc(-c3ccc(C(F)(F)F)cc3)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)c(CNCCO)c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

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

Other Identifiers

• CHEMBL4088703

AD01009

Formula: C58H59O18N9Cl2

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)c(CNCCO)c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	27	RingCount:	10
HBD:	18	FractionCSP3:	0.32
AlogP:	1.48	Num_rotatable_bonds:	12
MolWt:	1217.04	Num_heavy_atoms:	85
TPSA:	439.12	NumAromaticRings:	5

AD01622

Formula: C21H24O3NF3

Smiles:

CC1OC(O)CC(C)(NCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1O

HBA:	4	RingCount:	3
HBD:	3	FractionCSP3:	0.43
AlogP:	3.71	Num_rotatable_bonds:	4
MolWt:	395.42	Num_heavy_atoms:	28
TPSA:	61.72	NumAromaticRings:	2