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67034-98-4 molecular structure
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(1S,2R,8R,10R,11S,15S)-8-hydroxy-2,15-dimethyl(4,4,6,8,13,13-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

ChemBase ID: 170250
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](C[C@H]2O)[C@H]2[C@](CC1)(C(=O)CC2)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)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/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1
InChIKey:
WVAMBAWFDOYFOD-DQXCSHPPSA-N

Cite this record

CBID:170250 http://www.chembase.cn/molecule-170250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10R,11S,15S)-8-hydroxy-2,15-dimethyl(4,4,6,8,13,13-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
IUPAC Traditional name
(1S,2R,8R,10R,11S,15S)-8-hydroxy-2,15-dimethyl(4,4,6,8,13,13-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
Synonyms
(6β)-6-Hydroxyandrost-4-ene-3,17-dione-d6
6β-Hydroxyandrost-4-ene-3,17-dione-d6
6β-Hydroxy-4-androstene-3,17-dione-d6
6β-Hydroxyandrostenedione-d6
Androst-4-en-6β-ol-3,17-dione-d6
6β-Hydroxy Androstenedione-d6
CAS Number
67034-98-4
PubChem SID
164226160
PubChem CID
71748895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H828157 external link Add to cart
PubChem 71748895 external link
Data Source Data ID Price
TRC
H828157 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.545754  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 - H828157 external link
A labelled metabolite of Androstenedione (A637550).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gazdar, A., et al.: Cancer Res., 50, 5488 (1990)
  • • Levesque, J., et al.: Steroids, 70, 305 (1990)
  • • Lootens, L., et al.: Drug Metab. Dispos., 37, 2367 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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