Geometry & MOs

Info

ID:

424677

PubChem CID:

135123580

Reduced:

SN6O6C40H44 (1)

Stoich.:

AB6C6D40E44 (1)

Weight, g/mol:

736.304304

ΔHf, kcal/mol:

-123.81

Dipole, Da:

9.39

IP(EA), eV:

 -9.04(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-benzyl-3-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-1,3-oxazolidin-2-one

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=C(O1)N=CC=C2)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)[C@@H](C)C(=O)N6[C@@H](COC6=O)CC7=CC=CC=C7)C

DOS

IR

Vibrations