Geometry & MOs

Info

ID:

338267

PubChem CID:

127258959

Reduced:

NSO8H14C19 (1)

Stoich.:

ABC8D14E19 (1)

Weight, g/mol:

920.49808

ΔHf, kcal/mol:

-169.55

Dipole, Da:

2.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.431809

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[(2S)-4-[(4S,6R,7S,8R,9S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6.[O-]S(=O)(=O)[O-]

DOS

IR

Vibrations