Geometry & MOs

Info

ID:

83243

PubChem CID:

49857342

Reduced:

SN5O9C40H47 (1)

Stoich.:

AB5C9D40E47 (1)

Weight, g/mol:

797.290606

ΔHf, kcal/mol:

-278.36

Dipole, Da:

4.9

IP(EA), eV:

 -9.07(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S,23R)-18-tert-butyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-23-methyl-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

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4N=C3OC5C[C@H](N(C5)C(=O)[C@@H](NC(=O)OC1)C(C)(C)C)C(=O)NC6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations