Geometry & MOs

Info

ID:

132939

PubChem CID:

51448980

Reduced:

N2O4C27H33 (1)

Stoich.:

A2B4C27D33 (1)

Weight, g/mol:

535.280812

ΔHf, kcal/mol:

-120.27

Dipole, Da:

5.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779740

Charge, e:

 -1

Chem-info

IUPAC name:

(2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CCCCCCOC1=CC=C(C=C1)NC(=O)C2=C(N(C3=CC=CC=C3C2=O)CCCCC)[O-]

DOS

IR

Vibrations