Geometry & MOs

Info

ID:	394525
PubChem CID:	135023140
Reduced:	BrO13C30H43 (1)
Stoich.:	AB13C30D43 (1)
Weight, g/mol:	638.268689
ΔH_f, kcal/mol:	-543.84
Dipole, Da:	3.51
IP(EA), eV:	-9.68(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-[[(6S,8aR)-8-(2,2-dimethylpropanoyloxy)-2-phenyl-6-[[(3R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-diazonioethenolate

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)C(=O)OC1[C@H]2C(COC(O2)C3=CC=CC=C3)O[C@@H](C1OC(=O)CBr)OCC4[C@H](C(C([C@H](O4)OC)OC)OC)OC

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)C(=O)OC1[C@H]2C(COC(O2)C3=CC=CC=C3)O[C@@H](C1OC(=O)CBr)OCC4[C@H](C(C([C@H](O4)OC)OC)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):