Geometry & MOs

Info

ID:

127697

PubChem CID:

51011860

Reduced:

NO6C45H49 (1)

Stoich.:

AB6C45D49 (1)

Weight, g/mol:

610.16951

ΔHf, kcal/mol:

-177.2

Dipole, Da:

7.39

IP(EA), eV:

 -8.88(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,16S,17R,18S,19R,22S,23S,24S)-3,14-dimethoxy-23-(methylsulfonyloxymethyl)-18-octacyclo[14.8.1.119,22.02,15.04,13.06,11.017,24.018,23]hexacosa-2,4,6,8,10,12,14,20-octaenyl]methyl methanesulfonate

Drug info:

PubChemData

Smile

CC1=CCC[C@@]2([C@H](CC[C@]23CN(C(=O)O3)CC4=C(C=C(C=C4)OC)OC)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=CC=C6C7=CC=CC=C7)C

DOS

IR

Vibrations