Geometry & MOs

Info

ID:

81974

PubChem CID:

49855425

Reduced:

SN5O9C39H45 (1)

Stoich.:

AB5C9D39E45 (1)

Weight, g/mol:

759.293799

ΔHf, kcal/mol:

-269.89

Dipole, Da:

5.73

IP(EA), eV:

 -9.11(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15S,18S,22R)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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]1COC(=O)N[C@H](C(=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)O1)C(C)(C)C

DOS

IR

Vibrations