Geometry & MOs

Info

ID:

230974

PubChem CID:

87572363

Reduced:

NO4C11H14 (1)

Stoich.:

AB4C11D14 (1)

Weight, g/mol:

920.587445

ΔHf, kcal/mol:

-100.79

Dipole, Da:

5.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.879720

Charge, e:

 0

Chem-info

IUPAC name:

bis[(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-6-(hydroxymethyl)-4,4,10,13-tetramethyl-7-oxo-1,2,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (E)-but-2-enedioate

Drug info:

PubChemData

Smile

CC1(C(C1C(=O)O)CC2C(=O)C=CN2[O-])C

DOS

IR

Vibrations