Geometry & MOs

Info

ID:	81483
PubChem CID:	49854776
Reduced:	NS2O6C26H31 (1)
Stoich.:	AB2C6D26E31 (1)
Weight, g/mol:	392.209993
ΔH_f, kcal/mol:	-220.58
Dipole, Da:	6.41
IP(EA), eV:	-9.29(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,7S,7aR)-7-(benzylamino)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

Drug info:

PubChemData

Smile

CC1(O[C@H](C[C@H](O1)CS(=O)(=O)C2=NC3=CC=CC=C3S2)CC(=O)OC(C)(C)CC4=CC=CC=C4)C

DOS

IR

Vibrations