Geometry & MOs

Info

ID:	59802
PubChem CID:	24897762
Reduced:	ON7C38H43 (1)
Stoich.:	AB7C38D43 (1)
Weight, g/mol:	598.256668
ΔH_f, kcal/mol:	69.91
Dipole, Da:	5.65
IP(EA), eV:	-8.48(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,5S,6S,7S,8R,9S,12R)-7,8-dibenzoyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-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

CCN(CC)[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7

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

CCN(CC)[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):