Geometry & MOs

Info

ID:

392716

PubChem CID:

135017729

Reduced:

N2O3H18C21 (1)

Stoich.:

A2B3C18D21 (1)

Weight, g/mol:

557.296135

ΔHf, kcal/mol:

-31.36

Dipole, Da:

6.27

IP(EA), eV:

 -8.43(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1R,2S,4R,5S,8S,9S,12S)-16-[tert-butyl(dimethyl)silyl]oxy-9-methyl-6-oxo-7-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-13(18),14,16-trien-5-yl]-hydroxymethyl]benzonitrile

Drug info:

PubChemData

Smile

C1[C@H](C[N@@+]2([C@H]1C(=C(C2=O)C3=CC=CC=C3)[O-])CC4=CC=C(C=C4)C#N)O

DOS

IR

Vibrations