Geometry & MOs

Info

ID:

82895

PubChem CID:

49856759

Reduced:

KO16H30C36 (1)

Stoich.:

AB16C30D36 (1)

Weight, g/mol:

789.340749

ΔHf, kcal/mol:

-542.45

Dipole, Da:

9.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.123752

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S)-18-tert-butyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-10,16,19-triazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(30),2,4,6,8,10,26,28-octaene-15-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O.[K+]

DOS

IR

Vibrations