Geometry & MOs

Info

ID:

16939

PubChem CID:

480637

Reduced:

SN3O10C38H55 (1)

Stoich.:

AB3C10D38E55 (1)

Weight, g/mol:

745.360816

ΔHf, kcal/mol:

-428.19

Dipole, Da:

8.93

IP(EA), eV:

 -9.09(-0.6)

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-[2,2-dimethyl-7-(3-methylbutanoylamino)heptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)CC(=O)NCCCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations