Geometry & MOs

Info

ID:	231077
PubChem CID:	87572584
Reduced:	NSO5C18H19 (1)
Stoich.:	ABC5D18E19 (1)
Weight, g/mol:	316.24023
ΔH_f, kcal/mol:	-151.7
Dipole, Da:	12.13
IP(EA), eV:	-9.55(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,6S,8S,11S,12S,16S)-6-ethyl-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=NCC(CCC(=O)O)C(=O)O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations