Geometry & MOs

Info

ID:

84410

PubChem CID:

49866320

Reduced:

BrO11C36H41 (1)

Stoich.:

AB11C36D41 (1)

Weight, g/mol:

664.288362

ΔHf, kcal/mol:

-452.84

Dipole, Da:

11.55

IP(EA), eV:

 -9.54(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9R,10R)-2-ethyl-5,8,8-trimethyl-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=CC(=O)C2=C(O1)C3=C(C=C2CBr)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

DOS

IR

Vibrations