Geometry & MOs

Info

ID:

423781

PubChem CID:

135120197

Reduced:

SN2O5C16H22 (1)

Stoich.:

AB2C5D16E22 (1)

Weight, g/mol:

645.363868

ΔHf, kcal/mol:

-182.2

Dipole, Da:

8.22

IP(EA), eV:

 -9.38(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,9S,12S,15R)-9-benzyl-3-methyl-12-propan-2-yl-7-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)S(=O)(=O)N2C[C@@H]3COC[C@H](C2)NC3=O)OC

DOS

IR

Vibrations