Geometry & MOs

Info

ID:

419961

PubChem CID:

135110282

Reduced:

N5O7C38H53 (1)

Stoich.:

A5B7C38D53 (1)

Weight, g/mol:

619.300599

ΔHf, kcal/mol:

-298.62

Dipole, Da:

3.38

IP(EA), eV:

 -9.09(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N1)C(=O)C3CCC(CC3)O)C)CC4=CC=C(C=C4)OC

DOS

IR

Vibrations