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1093-91-0 molecular structure
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(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

ChemBase ID: 162811
Molecular Formular: C19H27BrO2
Molecular Mass: 367.32048
Monoisotopic Mass: 366.1194421
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3C[C@H](C1=O)Br)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3C[C@H](C2=O)Br)C)C1)C
InChI:
InChI=1S/C19H27BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h3,12-16,21H,4-10H2,1-2H3/t12-,13+,14-,15?,16+,18-,19-/m0/s1
InChIKey:
WQCCGDRKRHLVJM-RQRAQHSLSA-N

Cite this record

CBID:162811 http://www.chembase.cn/molecule-162811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
IUPAC Traditional name
(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
Synonyms
5-Androsten-16α-bromo-3β-ol-17-one
(3β,16α)-16-Bromo-3-hydroxy-androst-5-en-17-one
16.α-Bromo-3β-hydroxy-5-androsten-17-one
16α-Bromodehydro Epiandrosterone
CAS Number
1093-91-0
PubChem SID
162256946
PubChem CID
71314233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B682800 external link Add to cart
PubChem 71314233 external link
Data Source Data ID Price
TRC
B682800 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.856968  H Acceptors
H Donor LogD (pH = 5.5) 4.0307264 
LogD (pH = 7.4) 4.0307264  Log P 4.0307264 
Molar Refractivity 92.1856 cm3 Polarizability 35.90343 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Chloroform expand Show data source
Dichloromethane, expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B682800 external link
Intermediate in the preparation of Testosterone and related derivatives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jindal, D., et al.: Eur. J. Med. Chem., 37, 901 (2002)
  • • Pouzar, V., et al.: Steroids, 70, 739 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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