Geometry & MOs

Info

ID:

177487

PubChem CID:

76193095

Reduced:

OSN3C17H17 (1)

Stoich.:

ABC3D17E17 (1)

Weight, g/mol:

943.363987

ΔHf, kcal/mol:

59.39

Dipole, Da:

6.14

IP(EA), eV:

 -8.52(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 9-(2,2-dimethylpropanoyloxy)-7-[3,4,5-tribenzoyloxy-6-(tetrazolidin-5-yl)oxan-2-yl]oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=NNC(=S)N)C=CC2=CC=CC=C2

DOS

IR

Vibrations