Geometry & MOs

Info

ID:

13945

PubChem CID:

400630

Reduced:

O12C21H26 (1)

Stoich.:

A12B21C26 (1)

Weight, g/mol:

470.142426

ΔHf, kcal/mol:

-480.14

Dipole, Da:

3.67

IP(EA), eV:

 -10.04(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,7S)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=C[C@]2(C=CC3C2[C@H](OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O

DOS

IR

Vibrations