Geometry & MOs

Info

ID:

46834

PubChem CID:

10527723

Reduced:

O3C30H46 (1)

Stoich.:

A3B30C46 (1)

Weight, g/mol:

455.230788

ΔHf, kcal/mol:

-179.49

Dipole, Da:

7.11

IP(EA), eV:

 -10.07(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aR,8aR,9S,9aR)-3-[(2-methylpropan-2-yl)oxymethyl]-1-oxo-2-phenylmethoxycarbonyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f]isoindole-9-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@]3(C(C1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CCC6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C

DOS

IR

Vibrations