Geometry & MOs

Info

ID:

222138

PubChem CID:

85294649

Reduced:

N4O20C41H46 (1)

Stoich.:

A4B20C41D46 (1)

Weight, g/mol:

614.312286

ΔHf, kcal/mol:

-745.25

Dipole, Da:

3.57

IP(EA), eV:

 -8.78(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4,5-diamino-N-[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypentanamide

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)COCC(=O)NCCNC(=O)COCC(=O)ON6C(=O)CCC6=O)O

DOS

IR

Vibrations