Geometry & MOs

Info

ID:

16941

PubChem CID:

480692

Reduced:

SN5O10C40H49 (1)

Stoich.:

AB5C10D40E49 (1)

Weight, g/mol:

791.320014

ΔHf, kcal/mol:

-299.34

Dipole, Da:

7.18

IP(EA), eV:

 -9.35(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(CCCCN=C(NC#N)OC1=CC=CC=C1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations