Geometry & MOs

Info

ID:

389056

PubChem CID:

134991013

Reduced:

NO5C25H33 (1)

Stoich.:

AB5C25D33 (1)

Weight, g/mol:

410.164872

ΔHf, kcal/mol:

-225.66

Dipole, Da:

2.9

IP(EA), eV:

 -9.49(0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,3aS,9aS,9bS)-6-[(Z)-3-chlorobut-2-enyl]-3a-methyl-7-oxo-2,3,8,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl] benzoate

Drug info:

PubChemData

Smile

CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5)C)C)C(=O)COC(=O)C

DOS

IR

Vibrations