Geometry & MOs

Info

ID:

432407

PubChem CID:

135172540

Reduced:

F4O8H36C37 (1)

Stoich.:

A4B8C36D37 (1)

Weight, g/mol:

650.381869

ΔHf, kcal/mol:

-422.4

Dipole, Da:

5.83

IP(EA), eV:

 -9.02(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[2-[1-hydroxy-2-(hydroxymethyl)prop-2-enoxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

Drug info:

PubChemData

Smile

C=C(CO)C(=O)OCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)C#CC3=CC(=C(C=C3)CCCCC(F)(F)F)F)OCCOC(=O)C(=C)CO

DOS

IR

Vibrations