Geometry & MOs

Info

ID:

215452

PubChem CID:

85084752

Reduced:

OSbBr2N4H32C45 (1)

Stoich.:

ABC2D4E32F45 (1)

Weight, g/mol:

925.518756

ΔHf, kcal/mol:

381.43

Dipole, Da:

4.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.150945

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 3-[7-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-1,4-oxazepan-4-yl]propanoate

Drug info:

PubChemData

Smile

CO.C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)[N-]3.[Br-].Br[Sb]

DOS

IR

Vibrations