Geometry & MOs

Info

ID:

296889

PubChem CID:

117599204

Reduced:

SN6O9C46H58 (1)

Stoich.:

AB6C9D46E58 (1)

Weight, g/mol:

861.373112

ΔHf, kcal/mol:

-256.75

Dipole, Da:

12.68

IP(EA), eV:

 -9.21(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(14Z)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-24,27-dioxo-11-[3-(2-oxoimidazolidin-1-yl)propoxy]-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide

Drug info:

PubChemData

Smile

CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCCC6=C(C7=CC=CC=C7N=C6O4)OCCC8=CC=CC=N8)C(C)(C)C

DOS

IR

Vibrations