Geometry & MOs

Info

ID:

85343

PubChem CID:

49874110

Reduced:

FeS2N4O4C47H58 (1)

Stoich.:

AB2C4D4E47F58 (1)

Weight, g/mol:

510.210112

ΔHf, kcal/mol:

-93.61

Dipole, Da:

6.86

IP(EA), eV:

 -7.27(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,5R,8R,9R,10S,12R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-12-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Drug info:

PubChemData

Smile

CCC(=O)C(C)CSC(C)C1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=CC1=N2)C=C5CCC(=O)C)[N-]4)CCC(=O)C)C)C)C(C)SCC(C)C(=O)CC)C.[Fe+2]

DOS

IR

Vibrations