Geometry & MOs

Info

ID:

417149

PubChem CID:

135091458

Reduced:

O4N5C36H53 (1)

Stoich.:

A4B5C36D53 (1)

Weight, g/mol:

650.322811

ΔHf, kcal/mol:

-168.63

Dipole, Da:

9.79

IP(EA), eV:

 -8.47(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-fluoro-5-[(5S,8S,11R,14S)-8-[(4-methoxyphenyl)methyl]-11-methyl-5-(2-methylpropyl)-3,6,9,12-tetraoxo-14-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=CN=C(C=C1)CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)C(C)(C)OC4=CC=CC(=C4)C)N(CCC2)C(=O)CC(C)C

DOS

IR

Vibrations