17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol
PubChem CID
4080
Structure
Molecular Formula
Synonyms
- Inostral
- 17-Ethynylestradiol 3-methyl ether
- component of Ovulen
- component of Norquen
- .delta.-MVE
Molecular Weight
310.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-02-01
Chemical Structure Depiction
17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
IMSSROKUHAOUJS-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H26O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
72-33-3
- Inostral
- 17-Ethynylestradiol 3-methyl ether
- component of Ovulen
- component of Norquen
- .delta.-MVE
- 17-Ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol
- 3-Methoxy-17.alpha.-ethynylestradiol
- 3-Methoxy-17.alpha.-ethinyloestradiol
- 3-Methoxy-17.alpha.-ethynyloestradiol
- 17.alpha.-Ethinylestradiol 3-methyl ether
- 17.alpha.-Ethynylestradiol 3-methyl ether
- 17.alpha.-Ethynyloestradiol 3-methyl ether
- 17.alpha.-Ethinyl oestradiol 3-methyl ether
- 17-ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol
- Ethinylestradiol 3-methyl ether
- Ethinyloestradiol 3-methyl ether
- Ethynyloestradiol 3-methyl ether
- NSC84032
- 8027 C. B.
- NCIOpen2_009561
- 19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17.alpha.)-
- IMSSROKUHAOUJS-UHFFFAOYSA-N
- ALBB-025006
- NSC98536
- BBL023776
- NSC-98536
- STL146318
- 3-Methoxy-17.alpha.-ethinylestradiol
- AKOS005720799
- 17.alpha.-Ethynylestradiol methyl ether
- 17.beta.-Estradiol, 3-(methyl ether)
- VS-07510
- 17.alpha.-Ethinyl estradiol 3-methyl ether
- WLN: L E5 B666TTT&J E1 FQ F1UU1 OO1
- 17-Ethynyl-3-methoxy-1,5(10)-estratrien-17.beta.-ol
- 17-Ethynyl-3-methoxy-1,5(10)-oestratien-17.beta.-ol
- estra-1(10),2,4-trien-17-ol, 17-ethynyl-3-methoxy-
- 3-Methoxy-17.alpha.-ethynyl-1,5(10)-estratrien-17.beta.-ol
- Estra-1,5(10)-trien-17.beta.-ol, 17-ethynyl-3-methoxy-
- 17.alpha.-19-Norpregna-1,5(10)-trien-20-yn-17-ol, 3-methoxy-
- 3-Methoxy-17.alpha.-ethynyl-1,5(10)-oestratrien-17.beta.-ol
- 3-Methoxy-19-nor-17.alpha.-pregna-1,5(10)-trien-20-yn-17-ol
- (+)-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,5(10)-estratriene
- (+)-17.alpha.-Ethynyl-17.beta.-hydroxy-3-methoxy-1,5(10)-oestratriene
- 17.alpha.-Ethynyl-3-methoxy-17.beta.-hydroxy-.delta.-1,5(10)-estratriene
- 19-Nor-17.alpha.-pregna-1,5(10)-trien-20-yn-17-ol, 3-methoxy-
- 19-Norpregna-1,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17.alpha.)-
- 17.alpha.-Ethynyl-3-methoxy-17.beta.-hydroxy-.delta.-1,5(10)-oestratriene
- 1-ethynyl-7-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
310.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
310.193280068 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
310.193280068 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
29.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
519
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
NIST Number
1007189
Instrument Type
IT/ion trap
Collision Energy
0
Spectrum Type
MS2
Precursor Type
[M+H]+
Precursor m/z
311.2006
Total Peaks
97
m/z Top Peak
265
m/z 2nd Highest
173
m/z 3rd Highest
159
Thumbnail
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Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Mestranol (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IMSSROKUHAOUJS-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawMestranolhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase1,3,5(10)-ESTRATRIEN-17-ALPHA-ETHYNYL-3-BETA,17-BETA-DIOL-3-METHYLETHERhttps://spectrabase.com/spectrum/Ly2UnYpOQKt19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17.alpha.)-https://spectrabase.com/spectrum/5iL0Gfs23hW
- SpringerMaterials
- Wikidata
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- PATENTSCOPE (WIPO)SID 503940064https://pubchem.ncbi.nlm.nih.gov/substance/503940064
CONTENTS