Geometry & MOs

Info

ID:

434994

PubChem CID:

135176480

Reduced:

N5O6C43H45 (1)

Stoich.:

A5B6C43D45 (1)

Weight, g/mol:

378.15583

ΔHf, kcal/mol:

-115.49

Dipole, Da:

4.65

IP(EA), eV:

 -9.16(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=NC3=C(O2)CN(C3)C(=O)CCCC4CC[C@H](C4)O)C5=C(C(=CC=C5)C6=NC7=CC(=CC(=C7O6)C#N)CN8CC[C@@](C8)(C)C(=O)O)C

DOS

IR

Vibrations