Geometry & MOs

Info

ID:	395496
PubChem CID:	135025619
Reduced:	NO3C10H16 (1)
Stoich.:	AB3C10D16 (1)
Weight, g/mol:	424.246104
ΔH_f, kcal/mol:	-59.34
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795261
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3S,7R,8R,9S,13S,14R,17R)-13-hydroxy-17-methoxy-9,13,17-trimethyl-4-methylidene-5-oxo-6,18-dioxatricyclo[12.3.1.03,7]octadecan-8-yl] acetate

Drug info:

PubChemData

Smile

COC(/C=[N+]\1/C2CCC(O1)C=C2)OC

DOS

IR

Vibrations