Geometry & MOs

Info

ID:

327015

PubChem CID:

126688867

Reduced:

NNaSO6C23H30 (2)

Stoich.:

ABCD6E23F30 (2)

Weight, g/mol:

898.374418

ΔHf, kcal/mol:

-364.88

Dipole, Da:

50.4

IP(EA), eV:

 -7.96(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(2-sulfoethylcarbamoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxycarbonylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)NCCS(=O)(=O)[O-])(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)OC(=O)NCCS(=O)(=O)[O-])C)C)C.[Na+].[Na+]

DOS

IR

Vibrations