GD010293

Name:

None

Formula:

C111H110O30N12Cl2

Smiles:

CN(C)CCCNC(=O)C1O[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](N(C)Cc3ccc(C(=O)Oc5ccccc5)cc3)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)C(NCc2ccc(C(=O)Oc3ccccc3)cc2)[C@H](O)C1O

Aglycone:

CN(C)CCCNC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N(C)Cc2ccc(C(=O)Oc3ccccc3)cc2)c2ccc(O)c(c2)Oc2cc(O)c(Cl)c4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.CN(C)CCCNC=O.NCc1ccc(C(=O)Oc2ccccc2)cc1

Sugarmoiety:

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

Other Identifiers

• CHEMBL412474

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

AD07977

Formula: C80H69O19N9Cl2

Smiles:

CN(C)CCCNC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)C2O)NC(=O)C(N(C)Cc2ccc(C(=O)Oc3ccccc3)cc2)c2ccc(O)c(c2)Oc2cc(O)c(Cl)c4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

HBA:	28	RingCount:	15
HBD:	14	FractionCSP3:	0.21
AlogP:	8.36	Num_rotatable_bonds:	10
MolWt:	1507.36	Num_heavy_atoms:	108
TPSA:	405.78	NumAromaticRings:	9

AD07978

Formula: C14H13O2N

Smiles:

NCc1ccc(C(=O)Oc2ccccc2)cc1

HBA:	3	RingCount:	2
HBD:	2	FractionCSP3:	0.07
AlogP:	2.36	Num_rotatable_bonds:	3
MolWt:	227.26	Num_heavy_atoms:	17
TPSA:	52.32	NumAromaticRings:	2