Geometry & MOs

Info

ID:	421372
PubChem CID:	135115885
Reduced:	NSO2C19H27 (1)
Stoich.:	ABC2D19E27 (1)
Weight, g/mol:	487.279469
ΔH_f, kcal/mol:	-70.88
Dipole, Da:	2.55
IP(EA), eV:	-8.64(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12R)-13-acetyl-3-benzyl-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)CC3=CC=C(S3)C4CCCO4)OCC1

DOS

IR

Vibrations