Metabolite 11β-hydroxy-testosterone

Name

11β-hydroxy-testosterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 304.4238
Monoisotopic: 304.203844762

Chemical Formula

C₁₉H₂₈O₃

InChI Key

YQDZGFAYWGWSJK-UALLODJUSA-N

InChI

InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13?,14?,15-,16-,17?,18-,19-/m0/s1

IUPAC Name

(1S,9aR,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

SMILES

C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@@H]2O

Reactions

Testosterone

11β-hydroxy-testosterone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a70-1490000000-dc3a8637553ec30a81af
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-fca2ba20b6c409709e8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0089000000-79209bd34b1aef276654
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-c76ac667b9037739b3d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05nr-3592000000-ac58d573f7e3ae8ee366
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0094000000-77caf30f1099ac6b963c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0900-1900000000-b6274f21aa3fd0af8874

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.890862	predicted	DarkChem Lite v0.1.0
[M-H]-	171.47946	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.208362	predicted	DarkChem Lite v0.1.0
[M+H]+	173.83745	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.554862	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.42458	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0012533
ChemSpider: 7993705

Predicted Properties

Property	Value	Source
Water Solubility	0.0905 mg/mL	ALOGPS
logP	1.81	ALOGPS
logP	2.06	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.48	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	57.53 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	86.02 m³·mol^-1	Chemaxon
Polarizability	34.67 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 11β-hydroxy-testosterone

Structure for 11β-hydroxy-testosterone

Collision Cross Sections (CCS)