Geometry & MOs

Info

ID:

85247

PubChem CID:

49872959

Reduced:

NSO4C25H27 (1)

Stoich.:

ABC4D25E27 (1)

Weight, g/mol:

392.286467

ΔHf, kcal/mol:

-102.2

Dipole, Da:

4.61

IP(EA), eV:

 -8.62(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-2,2,3,3-tetradeuteriopentanoate

Drug info:

PubChemData

Smile

CCCC(=O)OC1CC(C2=C(S1)C=CC(=C2)C#CC3=NC=C(C=C3)C(=O)OCC)(C)C

DOS

IR

Vibrations