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22415-44-7 molecular structure
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(1S,10R,11S,14R,15S)-14-ethynyl-4-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

ChemBase ID: 172952
Molecular Formular: C21H26O3
Molecular Mass: 326.42934
Monoisotopic Mass: 326.18819469
SMILES and InChIs

SMILES:
c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)O)OC
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(OC)c(c2)O
InChI:
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-18(22)19(24-3)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1
InChIKey:
NRGDXTWZJCEVEB-PVHGPHFFSA-N

Cite this record

CBID:172952 http://www.chembase.cn/molecule-172952.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-4-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
IUPAC Traditional name
(1S,10R,11S,14R,15S)-14-ethynyl-4-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Synonyms
2-Methoxy-17α-ethynyl Estradiol
(17α)-2-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol
2-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-dioll
17α-Ethynyl-2-methoxyestradiol
2-Methoxy-17α-ethynylestradiol
CAS Number
22415-44-7
PubChem SID
164228862
PubChem CID
68572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M262555 external link Add to cart
PubChem 68572 external link
Data Source Data ID Price
TRC
M262555 external link Add to cart Please log in.
Data Source Data ID
PubChem 68572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 93.8377 cm3 Polarizability 36.410294 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 10.290895 
H Acceptors H Donor
LogD (pH = 5.5) 3.7396748  LogD (pH = 7.4) 3.7391274 
Log P 3.7396817 

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 - M262555 external link
2-Methoxy-17α-ethynyl Estradiol is a metabolite of the potent synthetic estrogen 17α-Ethynylestradiol (E685100).

REFERENCES

REFERENCES

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  • • Maggs, J.L. et al.: Xenobiotica, 13, 421 (1983)
  • • Maggs, J.L. et al.: Biochem. Pharmacol., 32, 2793 (1983)
  • • Abdel-Aziz, M.T. et al.: Steroids, 15, 695 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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