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62-99-7 molecular structure
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(1S,2R,8R,10R,11S,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 171348
Molecular Formular: C19H28O3
Molecular Mass: 304.42382
Monoisotopic Mass: 304.20384476
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@H](CC2)O)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18+,19-/m0/s1
InChIKey:
XSEGWEUVSZRCBC-ZVBLRVHNSA-N

Cite this record

CBID:171348 http://www.chembase.cn/molecule-171348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10R,11S,14S,15S)-8,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
6β-hydroxytestosterone
Synonyms
(6β,17β)-6,17-Dihydroxyandrost-4-en-3-one
4-Androstene-6β,17β-diol-3-one
6β,17β-Dihydroxy-4-androstene-3-one
6β,17β-Dihydroxyandrost-4-en-3-one
NSC 9721
6β-Hydroxy Testosterone
CAS Number
62-99-7
PubChem SID
164227258
PubChem CID
65543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H956750 external link Add to cart
PubChem 65543 external link
Data Source Data ID Price
TRC
H956750 external link Add to cart Please log in.
Data Source Data ID
PubChem 65543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.545773  H Acceptors
H Donor LogD (pH = 5.5) 2.134612 
LogD (pH = 7.4) 2.134612  Log P 2.1346123 
Molar Refractivity 85.9453 cm3 Polarizability 33.878315 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
210-212°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H956750 external link
A metabolite of Testosterone (T155000).CONTROLLED SUBSTANCE

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Brandon, E., et al.: Toxicol. Appl. Pharmacol., 189, 233 (2003)
  • • Froehlich, A., et al.: Drug Metab. Dispos., 33, 1532 (2003)
  • • Schmelzer, E., et al.: Xenobiotica, 6, 693 (2003)
  • • Jasmund, I., et al.: Biomol. Eng., 24, 59 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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