Geometry & MOs

Info

ID:	434844
PubChem CID:	135175817
Reduced:	NO2C7H11 (1)
Stoich.:	AB2C7D11 (1)
Weight, g/mol:	444.310041
ΔH_f, kcal/mol:	-77.28
Dipole, Da:	2.41
IP(EA), eV:	-9.93(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(5-methyltetrazol-2-yl)ethanone

Drug info:

PubChemData

Smile

CCCN1C(C=CC1=O)O

DOS

IR

Vibrations