4-Chlorotestosterone/clostebol
PubChem CID
517915
Structure
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
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
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)
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)
KCZCIYZKSLLNNH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34C)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H27ClO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
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
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
MoNA ID
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
MoNA ID
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
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
Clostebol (annotation moved to)
- EPA DSSTox4-Chloro-17-hydroxyandrost-4-en-3-onehttps://comptox.epa.gov/dashboard/DTXSID80859578
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawAndrost-4-en-3-one, 4-chloro-17-hydroxy-, (17.beta.)-http://www.nist.gov/srd/nist1a.cfm
- PubChem
- NCBI
CONTENTS