Geometry & MOs

Info

ID:

307864

PubChem CID:

125310073

Reduced:

ClSN3O3H12C13 (1)

Stoich.:

ABC3D3E12F13 (1)

Weight, g/mol:

542.335587

ΔHf, kcal/mol:

-75.89

Dipole, Da:

3.5

IP(EA), eV:

 -8.97(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[[2-[(Z)-[(8S,9R,10R,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1=NC(=NC(=O)C1)SCC(=O)NC2=C(C=CC(=C2)Cl)O

DOS

IR

Vibrations