Geometry & MOs

Info

ID:

82897

PubChem CID:

49856761

Reduced:

SN5O9C40H45 (1)

Stoich.:

AB5C9D40E45 (1)

Weight, g/mol:

786.32985

ΔHf, kcal/mol:

-243.98

Dipole, Da:

6.07

IP(EA), eV:

 -9.25(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23,23-dimethyl-17,20-dioxo-12,21,25-trioxa-16,19-diazapentacyclo[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)(C)[C@@H]1C(=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)OC8(CC8)COC(=O)N1

DOS

IR

Vibrations