Geometry & MOs

Info

ID:	185236
PubChem CID:	77272711
Reduced:	FOSN6C22H29 (1)
Stoich.:	ABCD6E22F29 (1)
Weight, g/mol:	404.235145
ΔH_f, kcal/mol:	-41.39
Dipole, Da:	5.7
IP(EA), eV:	-8.98(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-phenylpropanoate

Drug info:

PubChemData

Smile

C1CC2C(CC1F)C3C(CCNC3=O)C4C2N=C(S4)N5CCN(CC5)C6=NC=CN=C6

DOS

IR

Vibrations