Geometry & MOs

Info

ID:

81180

PubChem CID:

49854437

Reduced:

NaS2N6O11C19H27 (1)

Stoich.:

AB2C6D11E19F27 (1)

Weight, g/mol:

470.230453

ΔHf, kcal/mol:

-457.46

Dipole, Da:

5.74

IP(EA), eV:

 -8.91(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4E)-4-[2-[(5R)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CN1C(=NN=N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].O.O.O.O.O.[Na+]

DOS

IR

Vibrations