Geometry & MOs

Info

ID:	325460
PubChem CID:	126683397
Reduced:	NO2C33H45 (1)
Stoich.:	AB2C33D45 (1)
Weight, g/mol:	604.460394
ΔH_f, kcal/mol:	-67.81
Dipole, Da:	9.52
IP(EA), eV:	-9.64(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,7S,8Z,8aS)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1R)-2,4,4-trimethyl-1-(3-oxo-3-pyrrolidin-1-ylpropyl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropylidene)-5,6-dihydro-4aH-naphthalene-2-carbonitrile

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)C12CC[C@@]3(C(C1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@]56[C@@]4(C=C(C(=O)[C@]5(C6)C)C#N)C)C)C

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)C12CC[C@@]3(C(C1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@]56[C@@]4(C=C(C(=O)[C@]5(C6)C)C#N)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):