Metabolite 1β-hydroxy-testosterone

Name

1β-hydroxy-testosterone

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

LUWKGSHFDJJDAJ-CHCPTJJASA-N

InChI

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

IUPAC Name

(1S,9R,9aR,11aS)-1,9-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@]12CCC3C(CCC4=CC(=O)C[C@@H](O)[C@]34C)C1CC[C@@H]2O

Reactions

Testosterone

1β-hydroxy-testosterone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0098000000-c76fb4bf8998bcee1e76
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-a00dba967b77f04219de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02dr-1591000000-ae5b3506198eb64fdd63
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-0096000000-ee2458ab580149831821
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fe0-0393000000-e60413b21318c036a5fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a70-1900000000-75b9057ef279b4e7cd9e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.26915	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.62715	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.93773	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0895 mg/mL	ALOGPS
logP	2.12	ALOGPS
logP	2.29	Chemaxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.44	Chemaxon
pKa (Strongest Basic)	-0.88	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	34.71 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 1β-hydroxy-testosterone

Structure for 1β-hydroxy-testosterone

Collision Cross Sections (CCS)