Geometry & MOs

Info

ID:

84412

PubChem CID:

49866323

Reduced:

BrO11C35H39 (1)

Stoich.:

AB11C35D39 (1)

Weight, g/mol:

661.252311

ΔHf, kcal/mol:

-439.18

Dipole, Da:

10.2

IP(EA), eV:

 -9.53(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9R,10R)-2-(cyanomethyl)-8,8-dimethyl-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-f]chromen-10-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@H]3[C@H](C(OC4=C3C5=C(C=C4)C(=O)C=C(O5)CBr)(C)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C

DOS

IR

Vibrations