Geometry & MOs

Info

ID:

141622

PubChem CID:

52903443

Reduced:

SO3N4H26C28 (1)

Stoich.:

AB3C4D26E28 (1)

Weight, g/mol:

498.172562

ΔHf, kcal/mol:

31.72

Dipole, Da:

4.7

IP(EA), eV:

 -8.39(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,10S,11S)-9-(3-methoxyphenyl)-11-(4-methoxyphenyl)-4-methyl-14-methylsulfanyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),3,5,13,15-hexaene

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)O[C@H]([C@@H]3C2=NC4=NC(=NN4[C@H]3C5=CC=C(C=C5)OC)SC)C6=CC(=CC=C6)OC

DOS

IR

Vibrations