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27521-34-2 molecular structure
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(1S,8S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,8,14-triol

ChemBase ID: 170545
Molecular Formular: C20H24O3
Molecular Mass: 312.40276
Monoisotopic Mass: 312.17254463
SMILES and InChIs

SMILES:
[C@H]12[C@H]3[C@@]([C@](C#C)(CC3)O)(CC[C@@H]1c1c([C@H](C2)O)cc(cc1)O)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](c2c1ccc(c2)O)O
InChI:
InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17-18,21-23H,6-9,11H2,2H3/t14-,15-,17+,18+,19+,20+/m1/s1
InChIKey:
XFBUZQAUNLRYCT-VTPPTGSRSA-N

Cite this record

CBID:170545 http://www.chembase.cn/molecule-170545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,8S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,8,14-triol
IUPAC Traditional name
(1S,8S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,8,14-triol
Synonyms
(6α,17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,6,17-triol
19-Nor-17α-pregna-1,3,5(10)-trien-20-yne-3,6α,17-triol
6α-Hydroxy-17α-ethynylestradiol
6α-Hydroxy Ethynyl Estradiol
CAS Number
27521-34-2
PubChem SID
164226455
PubChem CID
13991348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H942005 external link Add to cart
PubChem 13991348 external link
Data Source Data ID Price
TRC
H942005 external link Add to cart Please log in.
Data Source Data ID
PubChem 13991348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.622353  H Acceptors
H Donor LogD (pH = 5.5) 2.6665094 
LogD (pH = 7.4) 2.663962  Log P 2.666542 
Molar Refractivity 88.89 cm3 Polarizability 34.582775 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H942005 external link
Ethynyl Estradiol (E685100) impurity E.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Leese, M., et al.: J. Med. Chem., 49, 7683 (2006)
  • • Saxena, H., et al.: Steroids, 2007, 72, 892 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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