Geometry & MOs

Info

ID:	45168
PubChem CID:	10508648
Reduced:	NO7H39C42 (1)
Stoich.:	AB7C39D42 (1)
Weight, g/mol:	669.366553
ΔH_f, kcal/mol:	-53.84
Dipole, Da:	4.85
IP(EA), eV:	-7.32(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R,9R,10S,12E,14R,15S,19R,20S,21R,22S)-23-benzoyl-22-benzyl-5,7,7,10,17,17,19,20-octamethyl-6,8,16,18-tetraoxa-23-azapentacyclo[12.10.0.01,21.05,9.015,19]tetracos-12-ene-2,24-dione

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

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=NC(=O)C4=CC=CC=C43)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7

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

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=NC(=O)C4=CC=CC=C43)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):