Geometry & MOs

Info

ID:

161393

PubChem CID:

57391526

Reduced:

SiO7C40H52 (1)

Stoich.:

AB7C40D52 (1)

Weight, g/mol:

592.318875

ΔHf, kcal/mol:

-331.34

Dipole, Da:

6.73

IP(EA), eV:

 -9.06(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-(trityloxymethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)CCC(=C)[C@H]2C/C=C/5\[C@@H](COC5=O)OC(=O)C)C

DOS

IR

Vibrations