3-Deoxyestradiol
PubChem CID
228944
Structure
Molecular Formula
Synonyms
- 3-Deoxyestradiol
- 2529-64-8
- 3-Deoxy-17beta-estradiol
- UNII-4B7KRX7E7M
- 4B7KRX7E7M
Molecular Weight
256.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Chemical Structure Depiction
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
MUENRDYXOADTOC-ZBRFXRBCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC=CC=C34
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C18H24O
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3-Deoxyestradiol
- 2529-64-8
- 3-Deoxy-17beta-estradiol
- UNII-4B7KRX7E7M
- 4B7KRX7E7M
- NSC-22194
- (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
- 17beta-Estradiol, 3-deoxy-
- 3-Deoxy-17.beta.-estradiol
- CHEMBL194749
- DTXSID6022470
- CHEBI:34331
- 17.beta.-Estradiol, 3-deoxy-
- Estra-1,3,5(10)-trien-17-ol, (17beta)-
- NSC22194
- Estra-1,3,5(10)-trien-17-ol, (17.beta.)-
- NSC 22194
- Estra-1,3,5(10)-trien-17beta-ol
- Estradiol, 3-deoxy-
- 17.beta.-Hydroxyestra-1,3,5(10)-triene
- (17beta)-estra-1,3,5(10)-trien-17-ol
- (17.BETA.)-ESTRA-1(10),2,4-TRIEN-17-OL
- (17.BETA.)-ESTRA-1,3,5(10)-TRIEN-17-OL
- ESTRA-1(10),2,4-TRIEN-17-OL, (17.BETA.)-
- Desoxy-dihydroestrone
- Estra-1,3,5(10)-trien-17.beta.-ol
- (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-ol
- 1,3,5(10)-Estratriene-17.beta.-ol
- BIDD:ER0080
- DTXCID102470
- SCHEMBL3891911
- MUENRDYXOADTOC-ZBRFXRBCSA-N
- 3-Deoxy-D-3,17.beta.-estradiol
- BDBM50405375
- 1,3,5(10)-Estratriene-17beta-ol
- 1,5(10)-Estratriene-17.beta.-ol
- Estra-1,5(10)-trien-17.beta.-ol
- 17.beta.-Hydroxyestra-1,5(10)-triene
- 17beta-Hydroxyestra-1,3,5(10)-triene
- NCI60_001838
- PD011733
- Estra-1,5(10)-trien-17-ol, (17.beta.)-
- (17BETA)-ESTRA-1(10),2,4-TRIEN-17-OL
- Q27115996
- ESTRA-1(10),2,4-TRIEN-17-OL, (17BETA)-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
256.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
4.4
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
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
256.182715385 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
256.182715385 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
352
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
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MUENRDYXOADTOC-ZBRFXRBCSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/3-Deoxyestradiolhttps://commonchemistry.cas.org/detail?cas_rn=2529-64-8
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- 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
- EPA DSSTox3-Deoxyestradiolhttps://comptox.epa.gov/dashboard/DTXSID6022470CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking3-DEOXYESTRADIOLhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/4B7KRX7E7M
- ChEBI3-Deoxyestradiolhttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34331
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Japan Chemical Substance Dictionary (Nikkaji)
- KEGGLICENSEAcademic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial licensehttps://www.kegg.jp/kegg/legal.html
- Metabolomics Workbench
- SpectraBaseESTRA-1,3,5(10)-TRIEN-17-BETA-OLhttps://spectrabase.com/spectrum/Dtf4RA4Orn0
- Springer Nature
- Wikidata3-deoxyestradiolhttps://www.wikidata.org/wiki/Q27115996
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388371131https://pubchem.ncbi.nlm.nih.gov/substance/388371131
CONTENTS