Geometry & MOs

Info

ID:	82574
PubChem CID:	49856199
Reduced:	SF2N5O9C39H45 (1)
Stoich.:	AB2C5D9E39F45 (1)
Weight, g/mol:	771.293799
ΔH_f, kcal/mol:	-396.6
Dipole, Da:	14.89
IP(EA), eV:	-9.46(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(15S,18R)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-17,20-dioxospiro[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-22,1'-cyclopropane]-15-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(COC2=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(F)F)C(=O)NS(=O)(=O)C7CC7)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1(COC2=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(F)F)C(=O)NS(=O)(=O)C7CC7)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):