Geometry & MOs

Info

ID:

215442

PubChem CID:

85084740

Reduced:

BrO6H21C22 (2)

Stoich.:

AB6C21D22 (2)

Weight, g/mol:

922.365503

ΔHf, kcal/mol:

-387.47

Dipole, Da:

4.8

IP(EA), eV:

 -9.0(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[4-amino-2-[[2-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC1C(C(C(C(O1)COC(=O)C=CC2=CC=C(C=C2)OC)OC(=O)C=CC3=CC=C(C=C3)OC)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br

DOS

IR

Vibrations