Geometry & MOs

Info

ID:

179694

PubChem CID:

76519878

Reduced:

PN3O7C29H49 (1)

Stoich.:

AB3C7D29E49 (1)

Weight, g/mol:

731.33259

ΔHf, kcal/mol:

-342.07

Dipole, Da:

6.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798755

Charge, e:

 -1

Chem-info

IUPAC name:

N-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-N-[4-[1,3-benzodioxol-5-ylsulfonyl-[5-(diethylcarbamoylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCC(C1C=CC(O1)N2CC(C(=O)NC2=O)C)OP(=O)([O-])OCCC#N

DOS

IR

Vibrations