Geometry & MOs

Info

ID:

7486

PubChem CID:

73054

Reduced:

O7C28H38 (1)

Stoich.:

A7B28C38 (1)

Weight, g/mol:

486.261754

ΔHf, kcal/mol:

-293.47

Dipole, Da:

8.36

IP(EA), eV:

 -10.11(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C4C[C@]5(C[C@@H]4OC(=O)[C@]5(C)O)C)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=C[C@@H]7O)C)O6

DOS

IR

Vibrations