Geometry & MOs

Info

ID:

183013

PubChem CID:

76968706

Reduced:

F3O7C26H35 (1)

Stoich.:

A3B7C26D35 (1)

Weight, g/mol:

516.233488

ΔHf, kcal/mol:

-442.33

Dipole, Da:

8.55

IP(EA), eV:

 -10.09(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(2S,3S)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]cyclopentyl]hept-5-enoate

Drug info:

PubChemData

Smile

CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1[C@H]2[C@H](O2)[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O)O

DOS

IR

Vibrations