Geometry & MOs

Info

ID:	52754
PubChem CID:	12015849
Reduced:	N2O4C25H26 (1)
Stoich.:	A2B4C25D26 (1)
Weight, g/mol:	430.344695
ΔH_f, kcal/mol:	-78.33
Dipole, Da:	5.31
IP(EA), eV:	-9.49(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol

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

CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]2CCCN2C(=O)/C=C/C3=CC=CC=C3)C4=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

CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]2CCCN2C(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):