Geometry & MOs

Info

ID:	433059
PubChem CID:	135173196
Reduced:	OC13H16 (1)
Stoich.:	AB13C16 (1)
Weight, g/mol:	621.352634
ΔH_f, kcal/mol:	-24.48
Dipole, Da:	2.29
IP(EA), eV:	-8.63(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S,9S,12S)-12-benzyl-6-[(4-butoxyphenyl)methyl]-9-methyl-3-propan-2-yl-1,4,7,10,13-pentazacycloheptadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

C[C@@H]1CC(C12COC3=CC=CC=C23)C

DOS

IR

Vibrations