Geometry & MOs

Info

ID:

7120

PubChem CID:

71269

Reduced:

O3F6C27H38 (1)

Stoich.:

A3B6C27D38 (1)

Weight, g/mol:

524.272514

ΔHf, kcal/mol:

-476.71

Dipole, Da:

2.5

IP(EA), eV:

 -8.66(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Drug info:

PubChemData

Smile

C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C

DOS

IR

Vibrations