Geometry & MOs

Info

ID:

47561

PubChem CID:

10534377

Reduced:

BrSN10O15C53H75 (1)

Stoich.:

ABC10D15E53F75 (1)

Weight, g/mol:

1215.72808

ΔHf, kcal/mol:

-631.86

Dipole, Da:

5.87

IP(EA), eV:

 -8.56(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(E,2S,3R)-1-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl] benzoate

Drug info:

PubChemData

Smile

CCC[C@@H](C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)/C=C/C2=COC(=N2)[C@@H](NC(=O)C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C1=O)CC(C)C)C)CC4=C(NC5=C4C=C(C=C5)O)Br)NC(=O)[C@H](C(C)CC)NC(=O)[C@H]([C@@H](C)CC)OS(=O)(=O)O

DOS

IR

Vibrations