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4,17alpha-Dimethyl-11beta-hydroxytestosterone

PubChem CID
237867
Structure
4,17alpha-Dimethyl-11beta-hydroxytestosterone_small.png
4,17alpha-Dimethyl-11beta-hydroxytestosterone_3D_Structure.png
Molecular Formula
Synonyms
  • NSC-41842
  • 4,17alpha-Dimethyl-11beta-hydroxytestosterone
  • 7153-88-0
  • UNII-OO1C9K9OHW
  • OO1C9K9OHW
Molecular Weight
332.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18
Description
11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one is a 3-hydroxy steroid. It has a role as an androgen.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,17alpha-Dimethyl-11beta-hydroxytestosterone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-4,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

WGWIOQHCYQKREK-HWNNUFKUSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=C2CC[C@H]3[C@@H]4CC[C@]([C@]4(C[C@@H]([C@@H]3[C@]2(CCC1=O)C)O)C)(C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H32O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

7153-88-0

2.3.2 UNII

2.3.3 ChEBI ID

2.3.4 DSSTox Substance ID

2.3.5 KEGG ID

2.3.6 Nikkaji Number

2.3.7 NSC Number

2.3.8 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
332.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
332.23514488 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
332.23514488 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
623
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
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)

5 Chemical Vendors

6 Classification

6.1 ChEBI Ontology

6.2 ChemIDplus

6.3 EPA DSSTox Classification

6.4 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEBI
    11beta,17beta-Dihydroxy-4,17-dimethylandrost-4-en-3-one
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:79902
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless 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
  4. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless 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#linking
    4,17.ALPHA.-DIMETHYL-11.BETA.-HYDROXYTESTOSTERONE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OO1C9K9OHW
  6. Japan Chemical Substance Dictionary (Nikkaji)
  7. KEGG
    LICENSE
    Academic users may freely use the KEGG website. Non-academic use of KEGG generally requires a commercial license
    https://www.kegg.jp/kegg/legal.html
  8. Wikidata
    4,17α-dimethyl-11β-hydroxytestosterone
    https://www.wikidata.org/wiki/Q27149060
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. NCBI
CONTENTS