Geometry & MOs

Info

ID:	127735
PubChem CID:	51013200
Reduced:	N5O6C44H65 (1)
Stoich.:	A5B6C44D65 (1)
Weight, g/mol:	728.272533
ΔH_f, kcal/mol:	-289.41
Dipole, Da:	2.3
IP(EA), eV:	-8.44(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-5-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentanoate

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

C[C@H]1[C@@H]2CC3=C([C@]1(CCN2C[C@@H]4C[C@]4(C5=CC=CC=C5)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCNC(=O)OC(C)(C)C)C)C=C(C=C3)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

C[C@H]1[C@@H]2CC3=C([C@]1(CCN2C[C@@H]4C[C@]4(C5=CC=CC=C5)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCCCCCCNC(=O)OC(C)(C)C)C)C=C(C=C3)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):