Geometry & MOs

Info

ID:	176888
PubChem CID:	76108101
Reduced:	O2N3C16H29 (1)
Stoich.:	A2B3C16D29 (1)
Weight, g/mol:	322.214409
ΔH_f, kcal/mol:	-96.79
Dipole, Da:	1.93
IP(EA), eV:	-9.29(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3,7-trihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

CCCCC1=CN=C(C=N1)CC(C(CO)NCCCC)O

DOS

IR

Vibrations