Geometry & MOs

Info

ID:

48708

PubChem CID:

11528250

Reduced:

N4O7C33H45 (2)

Stoich.:

A4B7C33D45 (2)

Weight, g/mol:

1223.706014

ΔHf, kcal/mol:

-540.34

Dipole, Da:

1.33

IP(EA), eV:

 -8.8(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[[2-(decylsulfonylamino)acetyl]amino]-3-hydroxybutanamide

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCCCCN1CCOCCOC2=C3CN4C(=O)N5CC6=C(C=CC7=C6CN8C5(C4(N(C8=O)CC3=C(C=C2)OCCOCCN(CCOCCO7)CCCCNC(=O)OC(C)(C)C)C9=CC=CC=C9)C2=CC=CC=C2)OCCOCC1

DOS

IR

Vibrations