Geometry & MOs

Info

ID:

127765

PubChem CID:

51014429

Reduced:

N2Cl3O13C39H41 (1)

Stoich.:

A2B3C13D39E41 (1)

Weight, g/mol:

902.527411

ΔHf, kcal/mol:

-499.39

Dipole, Da:

4.81

IP(EA), eV:

 -8.56(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-[(1R,2S,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-[(1R,2R,3S,4R)-3-benzhydryl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4-diphenylhexanedioate

Drug info:

PubChemData

Smile

CC1=CC2=C([C@H]3[C@@](N(C(=O)[C@@H](C2)N3C(=O)OCC(Cl)(Cl)Cl)[C@H](COC(=O)C)C4=CC(=C(C5=C4OCO5)C)OC(=O)C)(CO)OC)C(=C1OC)OCC6=CC=CC=C6

DOS

IR

Vibrations