17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane
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Identification
- Generic Name
- 17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane
- DrugBank Accession Number
- DB01513
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 306.49
Monoisotopic: 306.255880335 - Chemical Formula
- C20H34O2
- Synonyms
- Not Available
- External IDs
- NSC-118175
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- Sub Class
- Androstane steroids
- Direct Parent
- Androgens and derivatives
- Alternative Parents
- 3-beta-hydroxysteroids / 17-hydroxysteroids / Tertiary alcohols / Secondary alcohols / Cyclic alcohols and derivatives / Hydrocarbon derivatives
- Substituents
- 17-hydroxysteroid / 3-beta-hydroxysteroid / 3-hydroxysteroid / Alcohol / Aliphatic homopolycyclic compound / Androgen-skeleton / Cyclic alcohol / Hydrocarbon derivative / Hydroxysteroid / Organic oxygen compound
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- ZA9UE4Q47V
- CAS number
- 641-83-8
- InChI Key
- QGKQXZFZOIQFBI-UYEYMFBJSA-N
- InChI
- InChI=1S/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14-,15+,16-,17-,18-,19-,20-/m0/s1
- IUPAC Name
- (1S,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1,9a,11a-trimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol
- SMILES
- [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 101819
- PubChem Substance
- 46507785
- ChemSpider
- 91994
- ZINC
- ZINC000005223451
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00469 mg/mL ALOGPS logP 4.28 ALOGPS logP 3.48 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 18.3 Chemaxon pKa (Strongest Basic) -0.47 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 89.27 m3·mol-1 Chemaxon Polarizability 37.22 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 - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0090000000-79ce836d08aa651f0e91 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052b-2893000000-57055581640b7075e50a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-3f997816d9f507ec3960 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-f5e8588c51d27477fb02 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01yp-1900000000-4ea53f2d910efc24b7a4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0039000000-79949f1122e01b7e6917 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.3297598 predictedDarkChem Lite v0.1.0 [M-H]- 175.04472 predictedDeepCCS 1.0 (2019) [M+H]+ 180.4687598 predictedDarkChem Lite v0.1.0 [M+H]+ 177.44029 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.5067598 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.69814 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at February 27, 2023 22:23