Geometry & MOs

Info

ID:

32251

PubChem CID:

6436160

Reduced:

O14C47H70 (1)

Stoich.:

A14B47C70 (1)

Weight, g/mol:

860.492207

ΔHf, kcal/mol:

-617.52

Dipole, Da:

3.87

IP(EA), eV:

 -9.38(0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

Drug info:

PubChemData

Smile

C[C@H]1C=CC2(C[C@@H]3C[C@H](O2)C/C=C(/C([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)O[C@@H]1C(C)C

DOS

IR

Vibrations