Geometry & MOs

Info

ID:

414756

PubChem CID:

135087718

Reduced:

O5N7C37H47 (1)

Stoich.:

A5B7C37D47 (1)

Weight, g/mol:

644.335604

ΔHf, kcal/mol:

-156.7

Dipole, Da:

8.52

IP(EA), eV:

 -8.64(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-16-(cyclobutanecarbonyl)-3,12-dimethyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N1)C(=O)CC3=C(N(N=C3C)C4=CC=CC=C4)C)CC5=CC=CC=C5)C(C)C

DOS

IR

Vibrations