Geometry & MOs

Info

ID:	2217
PubChem CID:	6291
Reduced:	O2C21H26 (1)
Stoich.:	A2B21C26 (1)
Weight, g/mol:	310.19328
ΔH_f, kcal/mol:	-39.77
Dipole, Da:	3.68
IP(EA), eV:	-8.53(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC

DOS

IR

Vibrations