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39791-20-3

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39791-20-3 Structure

39791-20-3 Structure
IdentificationMore
[Name]

Nilestriol
[CAS]

39791-20-3
[Synonyms]

17alpha-ethynylestra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-cyclopentyl ether
3-(cyclopentyloxy)-17alpha-ethinyl-1,3,5(10)-estratrien-16alpha,17beta-diol
NILESTRIOL
nylestriol
17α-Ethynyl-3-cyclopentyloxyestra-1,3,5(10)-triene-16α,17β-diol
[Molecular Formula]

C25H32O3
[MDL Number]

MFCD00867390
[Molecular Weight]

380.52
[MOL File]

39791-20-3.mol
Chemical PropertiesBack Directory
[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)
Hazard InformationBack Directory
[Uses]

Estrogen.
Spectrum DetailBack Directory
[Spectrum Detail]

Nilestriol(39791-20-3)1HNMR
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