Geometry & MOs

Info

ID:

82509

PubChem CID:

49856117

Reduced:

Cl2N3O3C50H53 (1)

Stoich.:

A2B3C3D50E53 (1)

Weight, g/mol:

298.214409

ΔHf, kcal/mol:

-3.36

Dipole, Da:

5.65

IP(EA), eV:

 -8.75(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S,5S,7R,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)CN(C2CC2)C(=O)C3=C(C[C@@H]4CN(C[C@H]3N4[C@H](C)C5=CC=CC=C5)CC6=CC=CC=C6)C7=CC=C(C=C7)OCCOC8=C(C=C(C=C8Cl)C)Cl)C

DOS

IR

Vibrations