Gestrinone

Melting point::

150-152°C

Boiling point::

388.8°C (rough estimate)

alpha :

D20 +84.6° (c = 0.41 in methanol)

Density :

1.1040 (rough estimate)

refractive index :

1.4900 (estimate)

storage temp. :

-20°C Freezer

solubility :

DMF:20.0(Max Conc. mg/mL);64.85(Max Conc. mM)
DMSO:35.0(Max Conc. mg/mL);113.48(Max Conc. mM)
Ethanol:20.0(Max Conc. mg/mL);64.85(Max Conc. mM)
Ethanol:PBS (pH 7.2) (1:5):0.25(Max Conc. mg/mL);81.06(Max Conc. mM)
Water:1.0(Max Conc. mg/mL);3.24(Max Conc. mM)

form :

A crystalline solid

pka:

12.76±0.40(Predicted)

color :

Off-white to light yellow

Merck :

14,4415

Stability::

Hygroscopic

InChI:

InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1

InChIKey:

BJJXHLWLUDYTGC-ANULTFPQSA-N

SMILES:

C1C2C(CC[C@]3([H])C=2C=C[C@@]2(CC)[C@@]3([H])CC[C@]2(C#C)O)=CC(=O)C1