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564-35-2 molecular structure
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(1S,2R,10S,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

ChemBase ID: 132238
Molecular Formular: C19H26O3
Molecular Mass: 302.40794
Monoisotopic Mass: 302.18819469
SMILES and InChIs

SMILES:
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2O)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1
InChIKey:
WTPMRQZHJLJSBO-XQALERBDSA-N

Cite this record

CBID:132238 http://www.chembase.cn/molecule-132238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione
IUPAC Traditional name
11-ketotestosterone
Synonyms
17β-Hydroxy-4-androstene-3,11-dione
17β-Hydroxyandrost-4-ene-3,11-dione
4-Androsten-17β-ol-3,11-dione
11-Ketotestosterone
(17β)-17-Hydroxyandrost-4-ene-3,11-dione
11-Ketotestosterone
11-Oxotestosterone
11-Keto Testosterone
CAS Number
564-35-2
MDL Number
MFCD00198520
PubChem SID
162226515
24896245
PubChem CID
5282365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5282365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.686659  H Acceptors
H Donor LogD (pH = 5.5) 2.4421728 
LogD (pH = 7.4) 2.4421728  Log P 2.4421728 
Molar Refractivity 85.0971 cm3 Polarizability 33.33251 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - K8250 external link
Biochem/physiol Actions
11-Ketotestosterone is a minor androgen in humans, but a major androgen in fish.
Toronto Research Chemicals - K287000 external link
A metabolite of Adrenosterone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Basit, A., et al.: Int. J. Pharm., 237, 23 (2002)
  • • Basit, A., et al.: Int. J. Pharm., 237, 23 (2002)
  • • Arosh, J., et al.: Endocrinology, 145, 2551 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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