ContaminantDB: Methandrostenolone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:43:21 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016773

Identification

Common Name

Methandrostenolone

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methandrostenolone	Kegg
Dianabol	Kegg
1, 2-Dehydro-17-methyltestosterone	HMDB
1,2-Dehydro-17-methyltestosterone	HMDB
1-Dehydro-17-alpha-methyltestosterone	HMDB
1-Dehydro-17-methyl-testosterone	HMDB
1-Dehydro-17-methyltestosterone	HMDB
1-Dehydro-17alpha-methyltestosterone	HMDB
1-Dehydromethyltestosterone	HMDB
17-alpha-Methyl-1-dehydrotestosterone	HMDB
17-alpha-Methylandrostra-1,4-dien-3-one	HMDB
17-beta-Hydroxy-17-alpha-methylandrostra-1,4-dien-3-one	HMDB
17-beta-Hydroxy-17-methyl-androsta-1,4-dien-3-one	HMDB
17-Hydroxy-17-methyl-(17beta)-androsta-1,4-dien-3-one	HMDB
17-Hydroxy-17-methyl-(17beta)-androsta-1,4-diene-3-one	HMDB
17-Hydroxy-17-methylandrosta-1,4-dien-3-one	HMDB
17-Hydroxy-17-methylandrosta-1,4-dien-3-one (acd/name 4.0)	HMDB
17alpha-Methyl-1-dehydrotestosterone	HMDB
17alpha-Methyl-androsta-1,4-dien-3-one	HMDB
17beta-Hydroxy-17-methyl-androsta-1,4-dien-3-one	HMDB
17beta-Hydroxy-17alpha-methyl-androsta-1,4-dien-3-one	HMDB
17beta-Hydroxy-17alpha-methylandrosta-1,4-dien-3-one	HMDB
Abirol	HMDB
alpha-Methyltestosterone	HMDB
Anabolicum medivet	HMDB
Anabolin	HMDB
Andoredan	HMDB
Androsta-1,4-dien-3-one, 17alpha-methyltestosterone	HMDB
Crein	HMDB
Danabol	HMDB
Dehydromethyltestosterone	HMDB
Dianabole	HMDB
Encephan	HMDB
Geabol	HMDB
Laquo deltaraquo '-17-methyltestosterone	HMDB
Laquo deltaraquo 1-17alpha-methyltestosterone	HMDB
MA	HMDB
Metanabol	HMDB
Metandienon	HMDB
Metandienonum	HMDB
Metandrostenolon	HMDB
Metandrostenolone	HMDB
Metastenol	HMDB
Methandienone	HMDB
Methandrolone	HMDB
Methylandrostenolone	HMDB
Nabolin	HMDB
Naposim	HMDB
Nerobol	HMDB
Nerobolettes	HMDB
Protobolin	HMDB
Stenolon	HMDB
Stenolone	HMDB
Sterolon	HMDB
Metandienone	MeSH

Chemical Formula

C₂₀H₂₈O₂

Average Molecular Mass

300.435 g/mol

Monoisotopic Mass

300.209 g/mol

CAS Registry Number

72-63-9

IUPAC Name

(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

methandrostenolone

SMILES

[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C20H28O2/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/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

InChI Key

XWALNWXLMVGSFR-HLXURNFRSA-N

Chemical Taxonomy

Description

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

Substituents

Androgen-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-1,4-steroid
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C19 steroids (androgens) and derivatives (LMST02020013 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.55	ALOGPS
logP	3.64	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.16 m³·mol⁻¹	ChemAxon
Polarizability	35.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0390000000-1e414c4eabc29414d0e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-3449000000-7d9eddf9dd32034a3661	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0195000000-cd99c3926f1c51806265	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f89-0391000000-4feb078ac411e83b962b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0673-2490000000-fe4e2745917a5b052764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-4dd9ad61e9950fd00b2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-05774bb7634ca3904bde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0190000000-76ce9f51fc27e05db90b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-344a11f406f20d02412c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-b206ef592909d7276be2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ls-0290000000-ab9017457af2de1bbada	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0098000000-116963ecf510cf221cb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0941000000-ad6c00b7f5135373782d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-5920000000-d221c969800b1d74f658	Spectrum