Geometry & MOs

Info

ID:

132937

PubChem CID:

51448978

Reduced:

N2O6C31H39 (1)

Stoich.:

A2B6C31D39 (1)

Weight, g/mol:

536.288637

ΔHf, kcal/mol:

-189.36

Dipole, Da:

6.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757343

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-hydroxy-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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-phenylpropanoic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C/C(=N\OCC(=O)N[C@@H]([C@@H](C5=CC=CC=C5)O)C(=O)[O-])/C=C[C@]34C

DOS

IR

Vibrations