Geometry & MOs

Info

ID:

10588

PubChem CID:

104959

Reduced:

N2O6C25H30 (1)

Stoich.:

A2B6C25D30 (1)

Weight, g/mol:

454.210387

ΔHf, kcal/mol:

-173.99

Dipole, Da:

2.84

IP(EA), eV:

 -8.82(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate

Drug info:

PubChemData

Smile

COC(=O)C=CC(=O)N[C@@H]1CC[C@]2([C@@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O

DOS

IR

Vibrations