Geometry & MOs

Info

ID:

141874

PubChem CID:

52943602

Reduced:

NO7C36H59 (1)

Stoich.:

AB7C36D59 (1)

Weight, g/mol:

738.375241

ΔHf, kcal/mol:

-282.44

Dipole, Da:

3.74

IP(EA), eV:

 -9.6(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22R)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

Drug info:

PubChemData

Smile

CCC1CCC2(CC1)OOC3(CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@@H]([C@]6([C@H]5CC[C@@H]6[C@H](C)CCC(=O)NCC)C)OC(=O)C)C)OO2

DOS

IR

Vibrations