Geometry & MOs

Info

ID:

322380

PubChem CID:

126669959

Reduced:

NO3C15H25 (2)

Stoich.:

AB3C15D25 (2)

Weight, g/mol:

406.30831

ΔHf, kcal/mol:

-231.92

Dipole, Da:

5.02

IP(EA), eV:

 -9.04(0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,3aR,5aR,6S)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropoxy)-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

Drug info:

PubChemData

Smile

CCCC1CN(CC(O1)C)CCC2CN(C2)C(=O)O[C@@H]3CC[C@]4(CO4)C([C@@H]3OC)[C@@]5([C@H](O5)CC=C(C)C)C

DOS

IR

Vibrations