Geometry & MOs

Info

ID:

189803

PubChem CID:

77907020

Reduced:

NPO5C46H87 (1)

Stoich.:

ABC5D46E87 (1)

Weight, g/mol:

735.593062

ΔHf, kcal/mol:

-282.66

Dipole, Da:

5.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.775678

Charge, e:

 0

Chem-info

IUPAC name:

12-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]dodecyl 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCCCCCCCCCOP(=O)(O)OCCCCCC[N+](C)(C)C)C)C

DOS

IR

Vibrations