Geometry & MOs

Info

ID:

162512

PubChem CID:

57394905

Reduced:

SN3O4C19H19 (1)

Stoich.:

AB3C4D19E19 (1)

Weight, g/mol:

450.27701

ΔHf, kcal/mol:

-81.13

Dipole, Da:

11.48

IP(EA), eV:

 -8.56(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[(1S,2R,5S,7R,9S,11S,12S,15S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CS/C(=C/2\C(=NC(=N2)CCCCC(=O)O)C3=CC4=C(C=C3)OCO4)/N1

DOS

IR

Vibrations