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71995-65-8 molecular structure
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[(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-2-yl](2H2)methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 178717
Molecular Formular: C26H32O5S
Molecular Mass: 456.59428
Monoisotopic Mass: 456.19704512
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)COS(=O)(=O)c1ccc(cc1)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)COS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C26H32O5S/c1-17-3-6-20(7-4-17)32(29,30)31-16-26-14-11-19(27)15-18(26)5-8-21-22-9-10-24(28)25(22,2)13-12-23(21)26/h3-4,6-7,15,21-23H,5,8-14,16H2,1-2H3/t21-,22-,23-,25-,26+/m0/s1
InChIKey:
JSEONXJKSHDLSE-QKYIWSEVSA-N

Cite this record

CBID:178717 http://www.chembase.cn/molecule-178717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-2-yl](2H2)methyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
[(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-2-yl](2H2)methyl 4-methylbenzenesulfonate
Synonyms
19-[[(4-Methylphenyl)sulfonyl]oxy]-androst-4-ene-3,17-dione-19,19-d2
19-Hydroxy-androst-4-ene-3,17-dione p-Toluenesulfonate
p-Toluenesulfonyloxyandrost-4-ene-3,17-dione-19-d2
CAS Number
71995-65-8
PubChem SID
164234627
PubChem CID
71752617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T536012 external link Add to cart
PubChem 71752617 external link
Data Source Data ID Price
TRC
T536012 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.682087  H Acceptors
H Donor LogD (pH = 5.5) 5.2122917 
LogD (pH = 7.4) 5.2122917  Log P 5.2122917 
Molar Refractivity 123.3249 cm3 Polarizability 48.904488 Å3
Polar Surface Area 77.51 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Yellow 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 - T536012 external link
19-Thioandrostane derivative.

REFERENCES

REFERENCES

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  • • Santaniello, E., et al.: J. Steroid Biochem., 7(3)
  • • 223 (3)
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PATENTS

PATENTS

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INTERNET

INTERNET

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