Geometry & MOs

Info

ID:	12084
PubChem CID:	129850
Reduced:	SO4C21H30 (1)
Stoich.:	AB4C21D30 (1)
Weight, g/mol:	378.186481
ΔH_f, kcal/mol:	-211.78
Dipole, Da:	10.18
IP(EA), eV:	-9.05(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)SCC(=O)O

DOS

IR

Vibrations