Geometry & MOs

Info

ID:

188898

PubChem CID:

77781003

Reduced:

NO4C27H37 (1)

Stoich.:

AB4C27D37 (1)

Weight, g/mol:

563.397459

ΔHf, kcal/mol:

-196.53

Dipole, Da:

3.72

IP(EA), eV:

 -9.15(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-hydroxy-10,13-dimethyl-7-[3-[3-(4-oxo-4-pyrrolidin-1-ylbutoxy)phenyl]propyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2O)C(CC4C3(CCC(=O)C4)C)C5=CC=C(C=C5)OCC(=O)N

DOS

IR

Vibrations