Geometry & MOs

Info

ID:	381174
PubChem CID:	134971825
Reduced:	IO2C29H49 (1)
Stoich.:	AB2C29D49 (1)
Weight, g/mol:	370.359951
ΔH_f, kcal/mol:	-172.43
Dipole, Da:	2.38
IP(EA), eV:	-8.55(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,10S,13R)-10,13-dimethyl-17-octyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

CCCCCCCCC1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)I)OC(=O)C)C)C

DOS

IR

Vibrations