Geometry & MOs

Info

ID:

2118

PubChem CID:

5868

Reduced:

NaO6C25H35 (1)

Stoich.:

AB6C25D35 (1)

Weight, g/mol:

454.233133

ΔHf, kcal/mol:

-326.96

Dipole, Da:

4.52

IP(EA), eV:

 -9.42(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

sodium;4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)[O-])C.[Na+]

DOS

IR

Vibrations