Geometry & MOs

Info

ID:	443941
PubChem CID:	135260659
Reduced:	NO2C12H12 (2)
Stoich.:	AB2C12D12 (2)
Weight, g/mol:	330.219495
ΔH_f, kcal/mol:	-57.14
Dipole, Da:	2.34
IP(EA), eV:	-8.67(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R,7R,8S,9S,10R,13S,14S,17S)-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol

Drug info:

PubChemData

Smile

CC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2N=CC3=C(C(=C(C=C3)OC)OC)OC

DOS

IR

Vibrations