Geometry & MOs

Info

ID:

185

PubChem CID:

2254

Reduced:

SO8C15H22 (2)

Stoich.:

AB8C15D22 (2)

Weight, g/mol:

724.207078

ΔHf, kcal/mol:

-659.6

Dipole, Da:

9.16

IP(EA), eV:

 -10.15(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 -2

Chem-info

IUPAC name:

[2-[(5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate

Drug info:

PubChemData

Smile

CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-]

DOS

IR

Vibrations