Geometry & MOs

Info

ID:

307469

PubChem CID:

125307097

Reduced:

ClNO3H12C17 (1)

Stoich.:

ABC3D12E17 (1)

Weight, g/mol:

522.337666

ΔHf, kcal/mol:

-42.43

Dipole, Da:

2.58

IP(EA), eV:

-9.02(-1.25)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

[2-[(3S,5S,8R,9R,10S,11R,13S,14R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-11,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)N=C[C@@H](C2=O)C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations