Geometry & MOs

Info

ID:	187558
PubChem CID:	77591942
Reduced:	BNO3C17H22 (1)
Stoich.:	ABC3D17E22 (1)
Weight, g/mol:	399.204573
ΔH_f, kcal/mol:	-169.73
Dipole, Da:	5.64
IP(EA), eV:	-9.35(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(cyclopropylmethyl)-4a-hydroxy-4,12-dimethyl-7-oxo-1,2,4,5,6,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] acetate

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C=CCN2CC3=CC=CC=C3C2=O

DOS

IR

Vibrations