Geometry & MOs

Info

ID:

32250

PubChem CID:

6436159

Reduced:

O5C12H14 (1)

Stoich.:

A5B12C14 (1)

Weight, g/mol:

858.476557

ΔHf, kcal/mol:

-169.08

Dipole, Da:

4.83

IP(EA), eV:

-8.91(-0.92)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/C(=O)O)OCCO

DOS

IR

Vibrations