Geometry & MOs

Info

ID:	392422
PubChem CID:	135015960
Reduced:	NOSC17H23 (1)
Stoich.:	ABCD17E23 (1)
Weight, g/mol:	446.121297
ΔH_f, kcal/mol:	61.57
Dipole, Da:	6.15
IP(EA), eV:	-8.66(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1S,2R,4R,7S,12S,14R,16S,17S)-2-acetyloxy-14-methyl-5,19-dioxo-13,18,20,21-tetraoxahexacyclo[14.2.2.18,11.01,17.04,7.012,14]henicosa-8,10-diene-9-carboxylate

Drug info:

PubChemData

Smile

CCC#CCCS(=NCCCC=C)(=O)C1=CC=CC=C1

DOS

IR

Vibrations