Geometry & MOs

Info

ID:

417749

PubChem CID:

135102639

Reduced:

SO7N9C38H49 (1)

Stoich.:

AB7C9D38E49 (1)

Weight, g/mol:

500.29987

ΔHf, kcal/mol:

-98.1

Dipole, Da:

4.56

IP(EA), eV:

 -8.15(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,13S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-(3-methylbutanoyl)-2,6,11,14-tetrazabicyclo[11.2.1]hexadecan-12-one

Drug info:

PubChemData

Smile

CCC1=NC(=C(O1)C(=O)N2CCN(C(=O)[C@@H](NC(=O)CN(C(=O)[C@H](NC(=O)C3=CSC(=N3)[C@@H](NC(=O)C2)CC(C)C)CC4=CNC5=CC=CC=C54)C)C)C)C

DOS

IR

Vibrations