GD142525

Name:

1-({5-[2-(2-aminopiperidin-1-ium-4-yl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-8-hydroxy-7-(3-hydroxy-1-{[iminiumyl(methylamino)methyl]amino}propyl)-4-(hydroxymethyl)-3-methoxy-6-methyl-9,10-dioxo-tetradecahydroanthracen-1-yl

Formula:

C40H47O14N6

Smiles:

CNC(=N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=[O+])c4ccnc([NH3+])c4)C(O)C3O)cc(OC)c(CO)c1C2=O

Aglycone:

CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1.CNC(=N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1(O)O

Other Identifiers

• CNP0262566

AD46194

Formula: C12H15O2N3

Smiles:

CC(CN1C(=O)C=CC1=[OH+])c1ccnc([NH3+])c1

HBA:	5	RingCount:	2
HBD:	4	FractionCSP3:	0.25
AlogP:	-0.04	Num_rotatable_bonds:	3
MolWt:	233.27	Num_heavy_atoms:	17
TPSA:	82.24	NumAromaticRings:	1

AD50467

Formula: C22H25O7N3

Smiles:

CNC(=N)NC(CCO)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)c(CO)c1C2=O

HBA:	10	RingCount:	3
HBD:	7	FractionCSP3:	0.32
AlogP:	0.85	Num_rotatable_bonds:	6
MolWt:	443.46	Num_heavy_atoms:	32
TPSA:	172.2	NumAromaticRings:	2