9alpha-Hydroxyandrosta-1,4-diene-3,17-dione
PubChem CID
241544
Structure
Molecular Formula
Synonyms
- 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione
- 9-hydroxyandrosta-1,4-diene-3,17-dione
- 82182-55-6
- 9alpha-hydroxy-1,4-androstadiene-3,17-dione
- CHEBI:63641
Molecular Weight
300.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-03-26
- Modify:2025-01-11
Description
9alpha-hydroxyandrosta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
Chemical Structure Depiction
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JCEUDJXAQHPZGL-PLOWYNNNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H24O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)
82182-55-6
- 9alpha-Hydroxyandrosta-1,4-diene-3,17-dione
- 9-hydroxyandrosta-1,4-diene-3,17-dione
- 82182-55-6
- 9alpha-hydroxy-1,4-androstadiene-3,17-dione
- CHEBI:63641
- (8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
- SCHEMBL3486928
- DTXSID901002529
- NSC49005
- NSC-49005
- Q27132700
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
300.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
300.17254462 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
300.17254462 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
54.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
631
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2010.01.29)
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
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JCEUDJXAQHPZGL-PLOWYNNNSA-N
- ChEBI9alpha-hydroxyandrosta-1,4-diene-3,17-dionehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63641
- 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 DSSTox9-Hydroxyandrosta-1,4-diene-3,17-dionehttps://comptox.epa.gov/dashboard/DTXSID901002529CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- 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 Workbench9alpha-hydroxyandrosta-1,4-diene-3,17-dionehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=62871
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- Springer Nature
- Wikidata9alpha-hydroxyandrosta-1,4-diene-3,17-dionehttps://www.wikidata.org/wiki/Q27132700
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 402885702https://pubchem.ncbi.nlm.nih.gov/substance/402885702
CONTENTS