Geometry & MOs

Info

ID:

82421

PubChem CID:

49856013

Reduced:

SN5O9C39H47 (1)

Stoich.:

AB5C9D39E47 (1)

Weight, g/mol:

775.325099

ΔHf, kcal/mol:

-298.48

Dipole, Da:

8.65

IP(EA), eV:

 -9.07(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S)-18-tert-butyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-23,23-dimethyl-17,20-dioxo-12,21,24-trioxa-10,16,19-triazapentacyclo[23.3.1.113,16.02,11.04,9]triaconta-1(29),2,4,6,8,10,25,27-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)O[C@H](COC5=CC=CC(=C5)C6=CC7=CC=CC=C7N=C6O4)C)C(C)(C)C

DOS

IR

Vibrations