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38632-00-7 molecular structure
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(1S,2R,8R,10R,11S,15S)-8-bromo-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

ChemBase ID: 162748
Molecular Formular: C19H25BrO2
Molecular Mass: 365.3046
Monoisotopic Mass: 364.10379204
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@H]2Br)[C@H]2[C@](CC1)(C(=O)CC2)C)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI:
InChI=1S/C19H25BrO2/c1-18-7-5-11(21)9-15(18)16(20)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1
InChIKey:
HAWQRBIGKRAICT-DQXCSHPPSA-N

Cite this record

CBID:162748 http://www.chembase.cn/molecule-162748.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-bromo-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
IUPAC Traditional name
(1S,2R,8R,10R,11S,15S)-8-bromo-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
Synonyms
(6β)-6-Bromoandrost-4-ene-3,17-dione
6β-Bromo Androstenedione
CAS Number
38632-00-7
PubChem SID
162256883
PubChem CID
161972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B679705 external link Add to cart
PubChem 161972 external link
Data Source Data ID Price
TRC
B679705 external link Add to cart Please log in.
Data Source Data ID
PubChem 161972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.91925  H Acceptors
H Donor LogD (pH = 5.5) 4.238227 
LogD (pH = 7.4) 4.238227  Log P 4.238227 
Molar Refractivity 91.1575 cm3 Polarizability 35.3626 Å3
Polar Surface Area 34.14 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
Apperance
Pale Yellow Solid expand Show data source
Melting Point
158-163°C (dec.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere 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 - B679705 external link
Androstenedione (A637550) analog, an aromatase inhibitor.

REFERENCES

REFERENCES

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  • • Marsh, D.A., et al.: J. Med. Chem., 28, 788 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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