Geometry & MOs

Info

ID:	298431
PubChem CID:	117649441
Reduced:	ON3H29C43 (1)
Stoich.:	AB3C29D43 (1)
Weight, g/mol:	570.246497
ΔH_f, kcal/mol:	177.47
Dipole, Da:	4.09
IP(EA), eV:	-8.07(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3S,4R,5S,6S)-2,3,5-triacetyloxy-6-[3-[(4-butoxyphenyl)methyl]-4-methylphenyl]oxan-4-yl] acetate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C3=C(C=C(C=C3)C4=CC5=C(C=C4)N(C6=CC=CC=C65)N7C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C12

DOS

IR

Vibrations