Geometry & MOs

Info

ID:

46731

PubChem CID:

10526742

Reduced:

ON2C13H16 (2)

Stoich.:

AB2C13D16 (2)

Weight, g/mol:

432.32396

ΔHf, kcal/mol:

-42.86

Dipole, Da:

2.54

IP(EA), eV:

 -8.22(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,4S,6R,7S,8R,9S,12S,13R,16S,18S)-16-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

Drug info:

PubChemData

Smile

CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN5CC(=O)N(C(=O)C5)C6CCCCC6

DOS

IR

Vibrations