Geometry & MOs

Info

ID:	160016
PubChem CID:	57304385
Reduced:	BrNOH10C11 (1)
Stoich.:	ABCD10E11 (1)
Weight, g/mol:	502.256668
ΔH_f, kcal/mol:	-19.33
Dipole, Da:	2.62
IP(EA), eV:	-9.1(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,3R,4S,8S,9S)-2,4,9-trihydroxy-1,3,7,7-tetramethyl-2-[(3S)-3-methylpent-4-enoyl]-11-oxatricyclo[4.4.1.03,8]undecan-5-yl] 2-phenoxyacetate

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC(=O)N2)C=C1CCBr

DOS

IR

Vibrations