Geometry & MOs

Info

ID:

47490

PubChem CID:

10533301

Reduced:

ON4H15C23 (2)

Stoich.:

AB4C15D23 (2)

Weight, g/mol:

805.277498

ΔHf, kcal/mol:

287.91

Dipole, Da:

4.89

IP(EA), eV:

 -7.52(-2.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-13-(hydroxymethyl)-7,16-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=C(C=C3C(=C2)C4=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=NC9=NC(=NC3=N4)C1=CC=CC=C19)N7)OCC1=CC=CC=C1

DOS

IR

Vibrations