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570-94-5 molecular structure
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(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-dione

ChemBase ID: 160635
Molecular Formular: C19H26O3
Molecular Mass: 302.40794
Monoisotopic Mass: 302.18819469
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)O)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C19H26O3/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/h9,12-14,17,22H,3-8,10H2,1-2H3/t12-,13-,14-,17-,18+,19-/m0/s1
InChIKey:
HRCFICFHZXGNIJ-WERNOVKHSA-N

Cite this record

CBID:160635 http://www.chembase.cn/molecule-160635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-dione
IUPAC Traditional name
(1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-dione
Synonyms
(17β)-17-Hydroxyandrost-4-ene-3,6-dione
17β-Hydroxyandrost-4-ene-3,6-dione
4-Androsten-17β-ol-3,6-dione
CAS Number
570-94-5
PubChem SID
162254770
PubChem CID
14189455

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A637620 external link Add to cart
PubChem 14189455 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 14189455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377699  H Acceptors
H Donor LogD (pH = 5.5) 2.69814 
LogD (pH = 7.4) 2.69814  Log P 2.69814 
Molar Refractivity 85.123 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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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A637620 external link
4-Androsten-17β-ol-3,6-dione is a metabolite of Hydroxytestosterone (H956750).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wehrberger, K.: Abhand. Deutsch. Akad. Wissensch. Berlin Klasse Med., 3, 161 (1968)
  • • Eriksson, C.G. et al.: J. Steroid Biochem., 22, 649 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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