Geometry & MOs

Info

ID:

82262

PubChem CID:

49855820

Reduced:

SN5O9C40H47 (1)

Stoich.:

AB5C9D40E47 (1)

Weight, g/mol:

748.3142

ΔHf, kcal/mol:

-275.54

Dipole, Da:

7.6

IP(EA), eV:

 -8.89(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12S,15S,20Z)-15-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-14,17-dioxo-9,18,24-trioxa-13,16-diazatetracyclo[23.3.1.110,13.02,7]triaconta-1(29),2,4,6,20,25,27-heptaene-12-carboxamide

Drug info:

PubChemData

Smile

CC1(COC(=O)N[C@H](C(=O)N2CC(C[C@H]2C(=O)NC3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)OC5=NC6=CC=CC=C6C=C5C7=CC(=CC=C7)O1)C(C)(C)C)C

DOS

IR

Vibrations