Geometry & MOs

Info

ID:	162319
PubChem CID:	57394282
Reduced:	FON2C21H29 (1)
Stoich.:	ABC2D21E29 (1)
Weight, g/mol:	441.230394
ΔH_f, kcal/mol:	-89.6
Dipole, Da:	6.21
IP(EA), eV:	-8.27(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(2-methyl-1,3-benzoxazol-5-yl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CCCN(CCC)C(=O)C1CCCC2=C1C3=CC=CC=C3N2CCF

DOS

IR

Vibrations