Geometry & MOs

Info

ID:

17169

PubChem CID:

486652

Reduced:

SN3O12C28H53 (1)

Stoich.:

AB3C12D28E53 (1)

Weight, g/mol:

655.334995

ΔHf, kcal/mol:

-612.85

Dipole, Da:

3.58

IP(EA), eV:

 -10.28(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-oxo-3-[[1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]amino]propanoyl]amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCNC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CC(=O)NCCS(=O)(=O)O

DOS

IR

Vibrations