Geometry & MOs

Info

ID:	5896
PubChem CID:	13970
Reduced:	O3C20H30 (1)
Stoich.:	A3B20C30 (1)
Weight, g/mol:	318.219495
ΔH_f, kcal/mol:	-117.99
Dipole, Da:	8.92
IP(EA), eV:	-8.52(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O

DOS

IR

Vibrations