Geometry & MOs

Info

ID:	133399
PubChem CID:	51520755
Reduced:	NSO8C20H20 (1)
Stoich.:	ABC8D20E20 (1)
Weight, g/mol:	337.237885
ΔH_f, kcal/mol:	-223.53
Dipole, Da:	9.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752867
Charge, e:	-1

Chem-info

IUPAC name:

(E)-5-[(1S,2S,4aS,5S,6S,8aR)-5,6-dihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1/C=C/C(=O)C2=CC=C(C=C2)S(=O)(=O)NCC(=O)[O-])OC)OC

DOS

IR

Vibrations