Geometry & MOs

Info

ID:

84166

PubChem CID:

49864709

Reduced:

FSN6O12C34H37 (1)

Stoich.:

ABC6D12E34F37 (1)

Weight, g/mol:

812.24872

ΔHf, kcal/mol:

-426.5

Dipole, Da:

2.7

IP(EA), eV:

 -8.93(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate

Drug info:

PubChemData

Smile

CNC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N(CCOC(=O)CCC(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC(=N5)C(=O)N)O)O)S(=O)(=O)C)C6=CC=C(C=C6)F

DOS

IR

Vibrations