An official website of the United States government

4-Chlorotestosterone/clostebol

PubChem CID
517915
Structure
4-Chlorotestosterone/clostebol_small.png
Molecular Formula
Synonyms
  • Androst-4-en-3-one, 4-chloro-17-hydroxy-, (17.beta.)-
  • 4-chlorotestosterone/clostebol
  • DTXSID80859578
  • KCZCIYZKSLLNNH-UHFFFAOYSA-N
  • 4-Chloro-17-hydroxyandrost-4-en-3-one
Molecular Weight
322.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-11
See also: Clostebol (annotation moved to).

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-Chlorotestosterone/clostebol.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KCZCIYZKSLLNNH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H27ClO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
322.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
4.2
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
2
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
322.1699578 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
322.1699578 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.3 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
554
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
6
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
379914
Library
Main library
Total Peaks
272
m/z Top Peak
91
m/z 2nd Highest
158
m/z 3rd Highest
286
Thumbnail
Thumbnail
2 of 2
NIST Number
313009
Library
Replicate library
Total Peaks
225
m/z Top Peak
286
m/z 2nd Highest
158
m/z 3rd Highest
91
Thumbnail
Thumbnail

4.1.2 Other MS

1 of 2
MS Category
Experimental
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
323.1772343
Instrument
Agilent 6560
Ionization Mode
positive
Collision Energy
20
Retention Time
11.39357
Top 5 Peaks

143.02571 100

131.02528 50.89

305.16641 48.31

323.17664 47.29

251.17915 19.26

Thumbnail
Thumbnail
2 of 2
MS Category
Experimental
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
323.1772343
Instrument
Agilent 6560
Ionization Mode
positive
Collision Energy
40
Retention Time
11.39505
Top 5 Peaks

143.02631 100

131.02594 51.80

79.05408 28.40

77.03793 15.26

157.04121 14.54

Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

CONTENTS