Geometry & MOs

Info

ID:	49471
PubChem CID:	11533069
Reduced:	O2N4C29H42 (1)
Stoich.:	A2B4C29D42 (1)
Weight, g/mol:	478.121688
ΔH_f, kcal/mol:	-81.19
Dipole, Da:	3.94
IP(EA), eV:	-8.58(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2-chloroacetate

Drug info:

PubChemData

Smile

CCC1=C(C(=CC=C1)CC)C2=NC(=C(C(=N2)N3CCCCC3)CN4CCC(CC4)C(=O)OCC)C

DOS

IR

Vibrations