Geometry & MOs

Info

ID:

127890

PubChem CID:

51021472

Reduced:

O4C25H36 (1)

Stoich.:

A4B25C36 (1)

Weight, g/mol:

960.581022

ΔHf, kcal/mol:

-186.95

Dipole, Da:

8.33

IP(EA), eV:

 -9.24(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tritert-butyl (1S,3R,4R,5R,6S,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-6-dodecanoyloxy-4-hydroxy-7-(2-methoxypropan-2-yloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Drug info:

PubChemData

Smile

CC(C)C(=O)C1=C([C@@H]2C[C@H]([C@@]([C@@H](C2=O)C1=O)(C)CCC=C(C)C)CC=C(C)C)O

DOS

IR

Vibrations