Geometry & MOs

Info

ID:	395421
PubChem CID:	135025414
Reduced:	NO9C39H41 (1)
Stoich.:	AB9C39D41 (1)
Weight, g/mol:	451.184232
ΔH_f, kcal/mol:	-265.37
Dipole, Da:	1.79
IP(EA), eV:	-9.26(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl (Z)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]but-2-enedioate

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

COC(=O)/C=C(/C(=O)OC)\N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

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

COC(=O)/C=C(/C(=O)OC)\N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):