Geometry & MOs

Info

ID:

47513

PubChem CID:

10533669

Reduced:

BrPO10C46H50 (1)

Stoich.:

ABC10D46E50 (1)

Weight, g/mol:

873.374244

ΔHf, kcal/mol:

-383.97

Dipole, Da:

6.28

IP(EA), eV:

 -9.28(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E,3S,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-[methoxycarbonyl(methyl)amino]phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-1,3-dithian-2-yl]-7-(2-methoxyethoxymethoxy)-4,6-dimethyloct-4-enoic acid

Drug info:

PubChemData

Smile

CCOP(=O)([C@H](C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OC(=O)C6=CC=C(C=C6)Br)OCC

DOS

IR

Vibrations