Geometry & MOs

Info

ID:

83393

PubChem CID:

49857541

Reduced:

SN5O9C40H49 (1)

Stoich.:

AB5C9D40E49 (1)

Weight, g/mol:

797.290606

ΔHf, kcal/mol:

-305.6

Dipole, Da:

7.42

IP(EA), eV:

 -8.94(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S,23S)-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

CC[C@@H]1CC1(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]3CC4CN3C(=O)[C@@H](NC(=O)OC[C@H](COC5=CC=CC(=C5)C6=CC7=CC=CC=C7N=C6O4)C)C(C)(C)C

DOS

IR

Vibrations