Geometry & MOs

Info

ID:	382358
PubChem CID:	134973450
Reduced:	NCl3O8C31H32 (1)
Stoich.:	AB3C8D31E32 (1)
Weight, g/mol:	928.403392
ΔH_f, kcal/mol:	-270.08
Dipole, Da:	3.98
IP(EA), eV:	-9.33(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,6R)-4-[[(2R,5S)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2,2-dimethyl-6-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate

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

CO[C@@H]1C(C([C@H](C(O1)COC(=O)NC(=O)C(Cl)(Cl)Cl)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4

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

CO[C@@H]1C(C([C@H](C(O1)COC(=O)NC(=O)C(Cl)(Cl)Cl)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):