Geometry & MOs

Info

ID:

307074

PubChem CID:

125267474

Reduced:

FOSN2H11C12 (1)

Stoich.:

ABCD2E11F12 (1)

Weight, g/mol:

508.293722

ΔHf, kcal/mol:

-33.0

Dipole, Da:

4.36

IP(EA), eV:

 -9.37(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=NC(=NC(=O)C1)SCC2=CC=C(C=C2)F

DOS

IR

Vibrations