GD019127

Name:

None

Formula:

C95H112O26N12Cl2

Smiles:

CCCCC(CNC1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@H](O)C2NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H]4NC(=O)[C@H](Cc5ccc(cc5)O3)NC(=O)[C@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)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)NCCCN(C)C)NC2=O)OC(C(=O)NCCCN(C)C)C(O)[C@H]1O)C1CCCCC1

Aglycone:

CCCCC(CN)C1CCCCC1.CN(C)CCCNC=O.CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL384945

AD03613

Formula: C66H59O17N9Cl2

Smiles:

CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O

HBA:	26	RingCount:	13
HBD:	15	FractionCSP3:	0.23
AlogP:	5.23	Num_rotatable_bonds:	6
MolWt:	1297.13	Num_heavy_atoms:	92
TPSA:	388.27	NumAromaticRings:	7

AD05077

Formula: C6H14ON2

Smiles:

CN(C)CCCNC=O

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.83
AlogP:	-0.32	Num_rotatable_bonds:	5
MolWt:	130.19	Num_heavy_atoms:	9
TPSA:	32.34	NumAromaticRings:	0

AD13393

Formula: C12H25N

Smiles:

CCCCC(CN)C1CCCCC1

HBA:	1	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	3.33	Num_rotatable_bonds:	5
MolWt:	183.34	Num_heavy_atoms:	13
TPSA:	26.02	NumAromaticRings:	0