Geometry & MOs

Info

ID:

215531

PubChem CID:

85084872

Reduced:

O31C37H64 (1)

Stoich.:

A31B37C64 (1)

Weight, g/mol:

1004.280809

ΔHf, kcal/mol:

-1392.81

Dipole, Da:

8.88

IP(EA), eV:

 -10.19(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzhydryl 7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

COC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

DOS

IR

Vibrations