Geometry & MOs

Info

ID:

10584

PubChem CID:

104914

Reduced:

O3C9H14 (4)

Stoich.:

A3B9C14 (4)

Weight, g/mol:

680.377177

ΔHf, kcal/mol:

-549.29

Dipole, Da:

4.21

IP(EA), eV:

 -9.24(0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H]2CC[C@@H](C2=C[C@]3([C@H](CC(=C3C([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H](C(O4)COC(C)(C)C=C)O)OC(=O)C)O)C(C)COC(=O)C)O)C)COC

DOS

IR

Vibrations