Geometry & MOs

Info

ID:

419179

PubChem CID:

135107680

Reduced:

O2N3C22H29 (1)

Stoich.:

A2B3C22D29 (1)

Weight, g/mol:

663.374432

ΔHf, kcal/mol:

-65.88

Dipole, Da:

4.26

IP(EA), eV:

 -8.82(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18S)-18-benzyl-6,9,10-trimethyl-12-(2-methylpropyl)-3-propan-2-yl-16-(pyridine-3-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC(=O)N2C[C@H]([C@@H](C2)O)CC3=NC4=CC=CC=C4C=C3

DOS

IR

Vibrations