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154229-36-4 molecular structure
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(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate

ChemBase ID: 160580
Molecular Formular: C20H25F3O3S
Molecular Mass: 402.4709096
Monoisotopic Mass: 402.14765032
SMILES and InChIs

SMILES:
C1C=CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC=C1OS(=O)(=O)C(F)(F)F)C
Canonical SMILES:
O=S(=O)(C(F)(F)F)OC1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2
InChI:
InChI=1S/C20H25F3O3S/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(19(15,2)12-10-16(14)18)26-27(24,25)20(21,22)23/h3,5-6,9,14-16H,4,7-8,10-12H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey:
HTQBXNHYTUSZON-QAGGRKNESA-N

Cite this record

CBID:160580 http://www.chembase.cn/molecule-160580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate
IUPAC Traditional name
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7,13-trien-14-yl trifluoromethanesulfonate
Synonyms
Androsta-3,5,16-trien-17-ol TrifluoromethanesulfonateDiscontinued
CAS Number
154229-36-4
PubChem SID
162254715
PubChem CID
10476216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637590 external link Add to cart
PubChem 10476216 external link
Data Source Data ID Price
TRC
A637590 external link Add to cart Please log in.
Data Source Data ID
PubChem 10476216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5352926  LogD (pH = 7.4) 5.5352926 
Log P 5.5352926  Molar Refractivity 99.6246 cm3
Polarizability 38.05497 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Syrup 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 - A637590 external link
An byproduct formed during the synthesis of Abiraterone Acetate

REFERENCES

REFERENCES

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  • • Potter, G., et al.: J. Med. Chem., 38, 2463 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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