Geometry & MOs

Info

ID:	381551
PubChem CID:	134972320
Reduced:	SO3C19H20 (1)
Stoich.:	AB3C19D20 (1)
Weight, g/mol:	310.19328
ΔH_f, kcal/mol:	27.01
Dipole, Da:	4.81
IP(EA), eV:	-8.24(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(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(C3C1[C@@](C(=O)C=C2)(OC3)OC)SC4=CC=CC=C4

DOS

IR

Vibrations