Geometry & MOs

Info

ID:

307080

PubChem CID:

125267517

Reduced:

ClN2O3H23C25 (1)

Stoich.:

AB2C3D23E25 (1)

Weight, g/mol:

548.381865

ΔHf, kcal/mol:

-28.25

Dipole, Da:

5.76

IP(EA), eV:

 -8.59(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3S,8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-chloroheptanethioate

Drug info:

PubChemData

Smile

COC1=CC=C(C2=CC=CC=C21)[C@H]3CCCN3[C@@H](C4=C5C=C(C=CC5=NC4)Cl)C(=O)O

DOS

IR

Vibrations