Geometry & MOs

Info

ID:

84409

PubChem CID:

49866319

Reduced:

Br2O11C36H40 (1)

Stoich.:

A2B11C36D40 (1)

Weight, g/mol:

728.18322

ΔHf, kcal/mol:

-446.64

Dipole, Da:

2.97

IP(EA), eV:

 -9.59(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9R,10R)-5-(bromomethyl)-2,8,8-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=C2C(=C3[C@H]([C@H](C(OC3=C1Br)(C)C)OC(=O)[C@]45CC[C@](C4(C)C)(C(=O)O5)C)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C)OC(=C(C2=O)Br)C

DOS

IR

Vibrations