Metabolite 16beta-hydroxytestosterone

Name

16beta-hydroxytestosterone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 304.43
Monoisotopic: 304.203844762

Chemical Formula

C₁₉H₂₈O₃

InChI Key

YMCWOAZGWMZGQT-KYQPOWKGSA-N

InChI

InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1

IUPAC Name

(1R,2S,3aS,3bR,9aR,9bS,11aS)-1,2-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

[H]O[C@@]1([H])[C@@]([H])(O)C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

Reactions

Testosterone

16beta-hydroxytestosterone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0096000000-b51541c6b49c009a9d0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-3c8d101c3851397c8376
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-a0db1ea08ae4cff4cbb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0952000000-853c84f145a1a6686465
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uki-0093000000-da84e96d0b83060d561f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03mi-0900000000-cad63cfe68a51a5eec0d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.3930521	predicted	DarkChem Lite v0.1.0
[M-H]-	169.61009	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.4459521	predicted	DarkChem Lite v0.1.0
[M+H]+	171.46983	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.2747521	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.29776	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 10337031
ChEBI: 83027
ZINC: ZINC000034723181

Predicted Properties

Property	Value	Source
Water Solubility	0.0997 mg/mL	ALOGPS
logP	1.98	ALOGPS
logP	2.29	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.62	Chemaxon
pKa (Strongest Basic)	-3.2	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	85.79 m³·mol^-1	Chemaxon
Polarizability	34.79 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 16beta-hydroxytestosterone

Structure for 16beta-hydroxytestosterone

Collision Cross Sections (CCS)