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1217437-34-7 molecular structure
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(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

ChemBase ID: 141703
Molecular Formular: C19H24O3
Molecular Mass: 301.38471484
Monoisotopic Mass: 301.17589947
SMILES and InChIs

SMILES:
[13CH3]Oc1c(ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O
Canonical SMILES:
[13CH3]Oc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i2+1
InChIKey:
PUEXVLNGOBYUEW-YHHSDQKHSA-N

Cite this record

CBID:141703 http://www.chembase.cn/molecule-141703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
Synonyms
3,4-Dihydroxy-1,3,5(10)-estratrien-17-one 4-methyl-13C,d3 ether
3-Hydroxy-4-methoxy-13C,d3-1,3,5(10)-estratrien-17-one
4-Hydroxyestrone 4-methyl-13C,d3 ether
4-Methoxy-13C,d3-estrone
3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one-13C,d3
4-Methoxy Estrone-13C,d3
3,4-二羟基雌甾-1,3,5(10)-三烯-17-酮 4-甲醚-13C,d3
3-羟基-4-甲氧基-13C,d3-1,3,5(10)-雌甾三烯-17-酮
4-羟雌甾酮 4-甲醚-13C,d3
4-甲氧基-13C,d3-雌酚酮
CAS Number
1217437-34-7
MDL Number
MFCD11656120
PubChem SID
162235937
PubChem CID
71310683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71310683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.337582  H Acceptors
H Donor LogD (pH = 5.5) 4.1513515 
LogD (pH = 7.4) 4.15086  Log P 4.1513577 
Molar Refractivity 85.5456 cm3 Polarizability 33.280094 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 304.36 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC18D3H21O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 705691 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - M226137 external link
Labelled 4-Methoxyestrone (M226135). An endogenous estrogen metabolite, risk-factor for development of breast cancer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Beral, V., et al.: Lancet, 362, 419 (2003)
  • • Nelson, R., et al.: Clin. Chem., 50, 373 (2003)
  • • Malekinejad, H., et al.: J. Agric. Food Chem., 54, 9785 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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