Geometry & MOs

Info

ID:

329065

PubChem CID:

126730931

Reduced:

NO15C59H75 (1)

Stoich.:

AB15C59D75 (1)

Weight, g/mol:

979.508191

ΔHf, kcal/mol:

-631.12

Dipole, Da:

4.5

IP(EA), eV:

 -9.09(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(3-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1CC(OC(O1)C2=CC=CC=C2O)CCCC3CC(OC(O3)CN4C(=O)C5=CC=CC=C5C4=O)CC(CCCC6CC(OC(O6)C7=CC=CC=C7O)CCCC(CC8C[C@@H](OC(O8)C9=CC=CC=C9O)C)O)O

DOS

IR

Vibrations