Geometry & MOs

Info

ID:	399775
PubChem CID:	135042535
Reduced:	SN2O4H28C36 (1)
Stoich.:	AB2C4D28E36 (1)
Weight, g/mol:	218.13068
ΔH_f, kcal/mol:	25.83
Dipole, Da:	8.3
IP(EA), eV:	-8.5(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,11R,14R)-5-methyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C(=C[C@@]3([C@@H](C2=O)C4=CC=CC5=CC=CC=C54)C6=CC=CC=C6N(C3=O)C)C7=CC=CC=C7

DOS

IR

Vibrations