Geometry & MOs

Info

ID:

449768

PubChem CID:

135301284

Reduced:

NSO7C20H31 (1)

Stoich.:

ABC7D20E31 (1)

Weight, g/mol:

579.424737

ΔHf, kcal/mol:

-318.46

Dipole, Da:

6.41

IP(EA), eV:

 -9.08(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-cyclononyl 4-O-[(1R,2R,4S)-2-methoxy-4-[(2S)-2-methyl-5-[2-[3-(methylamino)prop-1-en-2-ylamino]ethylamino]-5-oxopentyl]cyclohexyl] butanedioate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](O[C@]1(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC)O)CCSCC(=O)C

DOS

IR

Vibrations