Geometry & MOs

Info

ID:

307435

PubChem CID:

125299939

Reduced:

PSiN5O9C52H66 (1)

Stoich.:

ABC5D9E52F66 (1)

Weight, g/mol:

586.361802

ΔHf, kcal/mol:

-353.68

Dipole, Da:

3.31

IP(EA), eV:

 -8.54(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[[2-[(Z)-[(8S,9R,10R,13S,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]-3-[(4R)-2,2-dimethyloxan-4-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@@H](O[C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

DOS

IR

Vibrations