Geometry & MOs

Info

ID:

317044

PubChem CID:

126632338

Reduced:

N6H76C109 (1)

Stoich.:

A6B76C109 (1)

Weight, g/mol:

680.389748

ΔHf, kcal/mol:

449.54

Dipole, Da:

0.54

IP(EA), eV:

 -8.15(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (2R,5S,11S,14S,21E)-1,2,11-trimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-21,23(31),24,26(30),27-pentaene-20-carboxylate

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)C3=CC4=C(C=C3)N(C5=CC=CC=C54)C6=CC7=C(C=C6)C8=C(C7(C9=CC=CC=C9)C2=CC=CC=C2)C=C(C=C8)C2=NC(=NC(=N2)N2C3=C(C=C(C=C3)C3=CC4=C(C=C3)C(C3=CC=CC=C34)(C)C)C3=CC=CC=C32)N2C3=C(C=C(C=C3)C3=CC4=C(C=C3)C(C3=CC=CC=C34)(C)C)C3=CC=CC=C32)C2=CC=CC=C21)C

DOS

IR

Vibrations