Geometry & MOs

Info

ID:

48722

PubChem CID:

11528265

Reduced:

BCrF4N4H76C84 (1)

Stoich.:

ABC4D4E76F84 (1)

Weight, g/mol:

1279.304429

ΔHf, kcal/mol:

688.99

Dipole, Da:

3.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 12.243698

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(2,2,2-trichloroethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.C1C[C@H]2C[C@@H]1C3=CC4=C([C@H]5CC[C@@H]4C5)C(=C23)C6=C7C=CC(=C(C8=NC(=C(C9=CC=C([N-]9)C(=C1C=CC6=N1)C1=C2[C@H]3CC[C@H](C3)C2=CC2=C1[C@H]1CC[C@@H]2C1)C1=C2[C@H]3CC[C@H](C3)C2=CC2=C1[C@H]1CC[C@@H]2C1)C=C8)C1=C2[C@H]3CC[C@H](C3)C2=CC2=C1[C@H]1CC[C@@H]2C1)[N-]7.[Cr+3]

DOS

IR

Vibrations