Geometry & MOs

Info

ID:

82260

PubChem CID:

49855818

Reduced:

SN5O9C39H45 (1)

Stoich.:

AB5C9D39E45 (1)

Weight, g/mol:

783.274955

ΔHf, kcal/mol:

-260.17

Dipole, Da:

6.31

IP(EA), eV:

 -9.38(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18R,22S)-18-tert-butyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-22-methyl-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

C[C@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4N=C3OC5C[C@H](N(C5)C(=O)[C@H](NC(=O)O1)C(C)(C)C)C(=O)NC6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations