Geometry & MOs

Info

ID:

169068

PubChem CID:

75060061

Reduced:

F2N3O16C32H41 (1)

Stoich.:

A2B3C16D32E41 (1)

Weight, g/mol:

941.287747

ΔHf, kcal/mol:

-510.68

Dipole, Da:

5.2

IP(EA), eV:

 -9.98(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,6-dinitrooxyhexyl 4-[2-[6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

Drug info:

PubChemData

Smile

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)CCCO[N+](=O)[O-])C)O)F)C)F

DOS

IR

Vibrations