Geometry & MOs

Info

ID:

394467

PubChem CID:

135023032

Reduced:

SN2O4H26C27 (3)

Stoich.:

AB2C4D26E27 (3)

Weight, g/mol:

594.1107

ΔHf, kcal/mol:

-196.0

Dipole, Da:

9.13

IP(EA), eV:

 -8.88(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(6R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-bromoacetate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1CNC(=O)N[C@@H](CSC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O)OC)CNC(=O)N[C@@H](CSC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)O)OC)CNC(=O)N[C@@H](CSC(C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)C(=O)O

DOS

IR

Vibrations