Geometry & MOs

Info

ID:

409678

PubChem CID:

135082461

Reduced:

BClO5C44H52 (1)

Stoich.:

ABC5D44E52 (1)

Weight, g/mol:

759.386182

ΔHf, kcal/mol:

-226.62

Dipole, Da:

4.55

IP(EA), eV:

 -8.59(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-3-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-4-[(4-methoxyphenyl)methoxy]-5-trityloxypentanenitrile

Drug info:

PubChemData

Smile

B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)[C@@H]([C@H](COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)OCC7=CC=C(C=C7)OC)Cl

DOS

IR

Vibrations