Geometry & MOs

Info

ID:

416714

PubChem CID:

135090166

Reduced:

SN3O4C23H27 (1)

Stoich.:

AB3C4D23E27 (1)

Weight, g/mol:

772.302111

ΔHf, kcal/mol:

-125.07

Dipole, Da:

3.87

IP(EA), eV:

 -8.95(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-18-benzyl-16-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,12-dimethyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)S(=O)(=O)N3C[C@H]4CCC[C@@]([C@H]4C3)(C5=CC=CC=C5)O)N(C1=O)C

DOS

IR

Vibrations