GD012362

Name:

None

Formula:

C96H130O35N12Cl2

Smiles:

CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@@H]5NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC)[C@@H](O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(cc(O)c(CNCCCNC(=O)[C@H](O)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)CO)c4O)[C@@H](C(=O)O)NC3=O)O[C@H](CO)[C@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Aglycone:

CCCCCCCCCCNCCNC1(C)CC(O)OC(C)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(CNCCC[NH])c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL4105460

AD02294

Formula: C19H40O3N2

Smiles:

CCCCCCCCCCNCCNC1(C)CC(O)OC(C)C1O

HBA:	5	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	2.55	Num_rotatable_bonds:	13
MolWt:	344.54	Num_heavy_atoms:	24
TPSA:	73.75	NumAromaticRings:	0

AD05871

Formula: C59H61O17N10Cl2

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(CNCCC[NH])c(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	27	RingCount:	10
HBD:	18	FractionCSP3:	0.33
AlogP:	2.16	Num_rotatable_bonds:	13
MolWt:	1229.07	Num_heavy_atoms:	86
TPSA:	442.69	NumAromaticRings:	5