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24560-70-1 molecular structure
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[(1S,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

ChemBase ID: 168072
Molecular Formular: C20H24O5S
Molecular Mass: 376.46656
Monoisotopic Mass: 376.13444487
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)OS(=O)(=O)O
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
InChI:
InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1
InChIKey:
WLGIWVFFGMPRLM-SLHNCBLASA-N

Cite this record

CBID:168072 http://www.chembase.cn/molecule-168072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid
IUPAC Traditional name
[(1S,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid
Synonyms
(17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol 3-(Hydrogen Sulfate)
17α-Ethynylestradiol 3-Sulfate
Ethynylestradiol Sulfate
Ethynyl Estradiol 3-Sulfate
CAS Number
24560-70-1
PubChem SID
162262204
PubChem CID
68575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E685115 external link Add to cart
PubChem 68575 external link
Data Source Data ID Price
TRC
E685115 external link Add to cart Please log in.
Data Source Data ID
PubChem 68575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0089593  H Acceptors
H Donor LogD (pH = 5.5) 1.0456468 
LogD (pH = 7.4) 1.0456411  Log P 1.7502797 
Molar Refractivity 97.3663 cm3 Polarizability 38.607727 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
130-132°C expand Show data source
Storage Condition
-20°C Freezer 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 - E685115 external link
A metabolite of Ethynylestradiol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hadd, H.H., et al.: J. Steroid Biochem., 13,1107 (1980)
  • • Meyers, M., et al.: J. Pharmacol. Exp. Ther., 214, 887 (1980)
  • • Poupon, R., et al.: Pharmacol. Ther., 66, 1 (1980)
  • • Catania, V., et al.: Biochem. Pharmacol., 50, 509 (1980)
  • • Schuetz, E., et al.: J. B
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PATENTS

PATENTS

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INTERNET

INTERNET

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