17Alpha-methyl-3beta,17beta-dihydroxy-5alpha-androstane

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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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
101819
PubChem Substance
46507785
ChemSpider
91994
ZINC
ZINC000005223451

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00469 mg/mLALOGPS
logP4.28ALOGPS
logP3.48Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)18.3Chemaxon
pKa (Strongest Basic)-0.47Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity89.27 m3·mol-1Chemaxon
Polarizability37.22 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0090000000-79ce836d08aa651f0e91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-2893000000-57055581640b7075e50a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-3f997816d9f507ec3960
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-f5e8588c51d27477fb02
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01yp-1900000000-4ea53f2d910efc24b7a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0039000000-79949f1122e01b7e6917
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.3297598
predicted
DarkChem Lite v0.1.0
[M-H]-175.04472
predicted
DeepCCS 1.0 (2019)
[M+H]+180.4687598
predicted
DarkChem Lite v0.1.0
[M+H]+177.44029
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.5067598
predicted
DarkChem Lite v0.1.0
[M+Na]+183.69814
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at February 27, 2023 22:23