Geometry & MOs

Info

ID:

410337

PubChem CID:

135083132

Reduced:

BrNiN3O3H25C27 (1)

Stoich.:

ABC3D3E25F27 (1)

Weight, g/mol:

639.340732

ΔHf, kcal/mol:

84.77

Dipole, Da:

7.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.186543

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-[[(1R,4aR,7R,8R,8aR)-2-[[(3S,8R,9S,11S)-2-(3,5-dihydroxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-7-hydroxy-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-5-hydroxypyrrolidine-2,4-dione

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)CC2=CC=CC=C2)C(=O)[N-]C3=CC=CC=C3/C(=N/C(C(=O)O)Br)/C4=CC=CC=C4.[Ni]

DOS

IR

Vibrations