Geometry & MOs

Info

ID:

423926

PubChem CID:

135120779

Reduced:

N7O8C35H47 (1)

Stoich.:

A7B8C35D47 (1)

Weight, g/mol:

645.279647

ΔHf, kcal/mol:

-321.31

Dipole, Da:

3.98

IP(EA), eV:

 -9.41(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R)-15-benzyl-13-[2-(3,4-difluorophenyl)acetyl]-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)NC(=O)C4=CC(=NC=C4)OC)O

DOS

IR

Vibrations