Geometry & MOs

Info

ID:

400825

PubChem CID:

135049173

Reduced:

BN2S3O5H35C37 (1)

Stoich.:

AB2C3D5E35F37 (1)

Weight, g/mol:

519.280485

ΔHf, kcal/mol:

-142.35

Dipole, Da:

6.19

IP(EA), eV:

 -8.47(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3E,9E,11S,14S)-16-benzyl-14-methyl-6,18-dioxo-13-(trimethylsilylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate

Drug info:

PubChemData

Smile

B1(N([C@@H]([C@H](N1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C)O/C(=C/C)/SC6=CC=CC=C6

DOS

IR

Vibrations