Geometry & MOs

Info

ID:	307014
PubChem CID:	125264658
Reduced:	SN3O3C13H17 (1)
Stoich.:	AB3C3D13E17 (1)
Weight, g/mol:	304.203845
ΔH_f, kcal/mol:	-82.49
Dipole, Da:	6.75
IP(EA), eV:	-8.94(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CSC(=N1)NC(=O)[C@H]2C[C@@H]3[C@@H](O2)CCN3C(=O)C

DOS

IR

Vibrations