Geometry & MOs

Info

ID:	79596
PubChem CID:	49829660
Reduced:	ClON4C23H33 (1)
Stoich.:	ABC4D23E33 (1)
Weight, g/mol:	420.215673
ΔH_f, kcal/mol:	0.96
Dipole, Da:	2.69
IP(EA), eV:	-8.95(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(10S,13R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiane]-3-yl] acetate

Drug info:

PubChemData

Smile

C1CCC(CC1)[NH+]2CC[NH+](CC2CCO)CC3=CN=C(N=C3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations