Geometry & MOs

Info

ID:	83109
PubChem CID:	49857156
Reduced:	SF2N4O9C40H46 (1)
Stoich.:	AB2C4D9E40F46 (1)
Weight, g/mol:	772.3142
ΔH_f, kcal/mol:	-398.1
Dipole, Da:	2.04
IP(EA), eV:	-8.97(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(15S,18S,23S)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-methyl-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

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

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4C=C3OC5C[C@H](N(C5)C(=O)[C@@H](NC(=O)OC1)C(C)(C)C)C(=O)NC6(C[C@H]6C(F)F)C(=O)NS(=O)(=O)C7CC7

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

C[C@@H]1COC2=CC=CC(=C2)C3=CC4=CC=CC=C4C=C3OC5C[C@H](N(C5)C(=O)[C@@H](NC(=O)OC1)C(C)(C)C)C(=O)NC6(C[C@H]6C(F)F)C(=O)NS(=O)(=O)C7CC7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):