Geometry & MOs

Info

ID:

12108

PubChem CID:

130354

Reduced:

IN4O4C46H71 (1)

Stoich.:

AB4C4D46E71 (1)

Weight, g/mol:

870.452

ΔHf, kcal/mol:

-135.43

Dipole, Da:

12.48

IP(EA), eV:

 -8.4(-3.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(diazonioamino)-2-[[12-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-12-oxododecyl]carbamoyl]-4-iodophenolate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)CCCCCCCCCCCNC(=O)C5=CC(=C(C=C5[O-])N[N+]#N)I)C)C

DOS

IR

Vibrations