Geometry & MOs

Info

ID:

423290

PubChem CID:

135119239

Reduced:

O2N5C22H29 (1)

Stoich.:

A2B5C22D29 (1)

Weight, g/mol:

742.416631

ΔHf, kcal/mol:

82.29

Dipole, Da:

5.72

IP(EA), eV:

 -9.12(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6R,9S,12S,18R)-12-benzyl-3,9,10-trimethyl-18-phenyl-6-propan-2-yl-16-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C1CN(CC2=CC=CC=C21)CC(=O)N3C[C@H]4CN([C@@H](C3)COC4)CC5=CN=CN5

DOS

IR

Vibrations