Geometry & MOs

Info

ID:

414458

PubChem CID:

135087416

Reduced:

OSN2C21H28 (1)

Stoich.:

ABC2D21E28 (1)

Weight, g/mol:

663.374432

ΔHf, kcal/mol:

-21.06

Dipole, Da:

3.13

IP(EA), eV:

 -7.81(-0.35)

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-2-carbonyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=C(C=C2)SC)N3CCC[C@@]4(C3)CCC[C@H]4OC

DOS

IR

Vibrations