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3240-39-9 molecular structure
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(1S,10R,11S,14R,15S)-14-ethynyl-4,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

ChemBase ID: 173723
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
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)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C)c(c2)O
InChI:
InChI=1S/C21H26O2/c1-4-21(23)10-8-18-16-6-5-14-12-19(22)13(2)11-17(14)15(16)7-9-20(18,21)3/h1,11-12,15-16,18,22-23H,5-10H2,2-3H3/t15-,16+,18-,20-,21-/m0/s1
InChIKey:
QFPDNXSOEMFRPX-OKSLILNBSA-N

Cite this record

CBID:173723 http://www.chembase.cn/molecule-173723.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-4,15-dimethyltetracyclo[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-4,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Synonyms
(17α)-2-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol
2-Methyl-19-nor-17α-pregna-1,3,5(10)-trien-20-yne-3,17-diol
2-Methyl Ethynyl Estradiol
CAS Number
3240-39-9
PubChem SID
164229633
PubChem CID
13991395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M304975 external link Add to cart
PubChem 13991395 external link
Data Source Data ID Price
TRC
M304975 external link Add to cart Please log in.
Data Source Data ID
PubChem 13991395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.661468  H Acceptors
H Donor LogD (pH = 5.5) 4.4107714 
LogD (pH = 7.4) 4.4105377  Log P 4.4107747 
Molar Refractivity 92.4157 cm3 Polarizability 35.662746 Å3
Polar Surface Area 40.46 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 - M304975 external link
2-Methylethynylestradiol is a 17α-ethynyl steroid. 2-Methylethynylestradiol is an impurity of Ethynylestradiol (E685100).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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