Geometry & MOs

Info

ID:

215320

PubChem CID:

85084539

Reduced:

MnCl2O2N6C41H76 (1)

Stoich.:

AB2C2D6E41F76 (1)

Weight, g/mol:

684.602976

ΔHf, kcal/mol:

-147.42

Dipole, Da:

5.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.469236

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[3-(2,5,8,11,14-pentazabicyclo[13.4.0]nonadecan-4-yl)propyl]pentanamide

Drug info:

PubChemData

Smile

CC(CCC(=O)NCCCC1CNC2CCCCC2NCCNCCNCCN1)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C.[Cl-].[Cl-].[Mn+2]

DOS

IR

Vibrations