GD012365

Name:

None

Formula:

C84H94O29N10Cl2

Smiles:

C#Cc1ccc(CN[C@@]2(C)C[C@H](O[C@@H]3[C@H](Oc4c5cc6cc4Oc4ccc(cc4Cl)[C@@H](O)[C@@H]4NC(=O)[C@@H](NC(=O)[C@@H]6NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(cc(O)c(CN[C@@H]6C(O)O[C@H](CO)[C@H](O)[C@H]6O)c5O)[C@@H](C(=O)O)NC4=O)O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](C)[C@H]2O)cc1

Aglycone:

C#Cc1ccc(CNC2(C)CC(O)OC(C)C2O)cc1.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(CN)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

• CHEMBL4103242

AD00881

Formula: C56H55O17N9Cl2

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

HBA:	26	RingCount:	10
HBD:	18	FractionCSP3:	0.3
AlogP:	1.85	Num_rotatable_bonds:	9
MolWt:	1172.99	Num_heavy_atoms:	82
TPSA:	432.88	NumAromaticRings:	5

AD09339

Formula: C16H21O3N

Smiles:

C#Cc1ccc(CNC2(C)CC(O)OC(C)C2O)cc1

HBA:	4	RingCount:	2
HBD:	3	FractionCSP3:	0.5
AlogP:	1.0	Num_rotatable_bonds:	3
MolWt:	275.35	Num_heavy_atoms:	20
TPSA:	61.72	NumAromaticRings:	1