Geometry & MOs

Info

ID:

84408

PubChem CID:

49866316

Reduced:

BrO11C35H39 (1)

Stoich.:

AB11C35D39 (1)

Weight, g/mol:

808.09169

ΔHf, kcal/mol:

-437.57

Dipole, Da:

14.28

IP(EA), eV:

 -9.44(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9R,10R)-3,6-dibromo-2,5,8,8-tetramethyl-4-oxo-9-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=O)C2=C(O1)C3=C(C=C2)OC([C@@H]([C@@H]3OC(=O)[C@]45CC[C@](C4(C)C)(C(=O)O5)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C)(C)C)Br

DOS

IR

Vibrations