39791-20-3

Name Nilestriol
CAS 39791-20-3
Molecular Formula C25H32O3
MDL Number MFCD00867390
Molecular Weight 380.52
MOL File 39791-20-3.mol
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Chemical Properties

Melting point  162-165 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Boiling point  521.7±50.0 °C(Predicted)
density  1.21±0.1 g/cm3(Predicted)
form  Solid
pka 12.57±0.60(Predicted)
color  White to off-white
InChI InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3
InChIKey CHZJRGNDJLJLAW-UHFFFAOYSA-N
SMILES C1=C2C(CCC3C2CCC2(C)C3CC(O)C2(C#C)O)=CC(OC2CCCC2)=C1
CAS DataBase Reference 39791-20-3(CAS DataBase Reference)

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