GD014969

Name:

None

Formula:

C105H118O26N12Cl2

Smiles:

CCCCc1ccc(CNC2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@H](O)C3NC(=O)[C@H](NC(=O)[C@H]5NC(=O)[C@@H]5NC(=O)[C@H](Cc6ccc(cc6)O4)NC(=O)[C@H](N(C)Cc4ccc(CCCC)cc4)c4ccc(O)c(c4)Oc4cc(O)c(Cl)c5c4)c4ccc(O)c(c4)-c4c(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc(O)cc4[C@H](C(=O)NCCCN(C)C)NC3=O)OC(C(=O)NCCCN(C)C)C(O)[C@H]2O)cc1

Aglycone:

CCCCc1ccc(CN(C)C2C(=O)NC3Cc4ccc(cc4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C5NC(=O)C(NC3=O)c3cc(cc(O)c3Cl)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)NCCCN(C)C)NC4=O)cc1.CCCCc1ccc(CN)cc1.CN(C)CCCNC=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL407267

AD01030

Formula: C11H17N

Smiles:

CCCCc1ccc(CN)cc1

HBA:	1	RingCount:	1
HBD:	2	FractionCSP3:	0.45
AlogP:	2.49	Num_rotatable_bonds:	4
MolWt:	163.26	Num_heavy_atoms:	12
TPSA:	26.02	NumAromaticRings:	1

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

AD10952

Formula: C77H73O17N9Cl2

Smiles:

CCCCc1ccc(CN(C)C2C(=O)NC3Cc4ccc(cc4)Oc4cc5cc(c4O)Oc4ccc(cc4Cl)C(O)C4NC(=O)C(NC(=O)C5NC(=O)C(NC3=O)c3cc(cc(O)c3Cl)Oc3cc2ccc3O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)NCCCN(C)C)NC4=O)cc1

HBA:	26	RingCount:	14
HBD:	14	FractionCSP3:	0.27
AlogP:	8.48	Num_rotatable_bonds:	11
MolWt:	1443.36	Num_heavy_atoms:	103
TPSA:	379.48	NumAromaticRings:	8