Geometry & MOs

Info

ID:	395869
PubChem CID:	135026779
Reduced:	SN2F3O5C28H33 (1)
Stoich.:	AB2C3D5E28F33 (1)
Weight, g/mol:	726.131468
ΔH_f, kcal/mol:	-335.41
Dipole, Da:	3.25
IP(EA), eV:	-8.64(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(12R,20R)-tridecacyclo[14.14.6.65,12.620,27.02,15.04,13.06,11.017,30.019,28.021,26.031,36.037,42.043,48]octatetraconta-2(15),4(13),6(11),8,17(30),19(28),21(26),23,31,33,35,37,39,41,43,45,47-heptadecaene-3,7,10,14,18,22,25,29-octone

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

CC(C)(C)OC(=O)N1C2=CC=CC=C2/C(=C(/C[C@@H](C(F)(F)F)N[S@@](=O)C(C)(C)C)\C3=CC=C(C=C3)OC)/C1=O

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

CC(C)(C)OC(=O)N1C2=CC=CC=C2/C(=C(/C[C@@H](C(F)(F)F)N[S@@](=O)C(C)(C)C)\C3=CC=C(C=C3)OC)/C1=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):