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566-76-7 molecular structure
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(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 131221
Molecular Formular: C18H22O3
Molecular Mass: 286.36548
Monoisotopic Mass: 286.15689456
SMILES and InChIs

SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H](C2=O)O)O
Canonical SMILES:
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C
InChI:
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1
InChIKey:
WPOCIZJTELRQMF-QFXBJFAPSA-N

Cite this record

CBID:131221 http://www.chembase.cn/molecule-131221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,13R,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
16α-hydroxyestrone
Synonyms
1,3,5(10)-Estratriene-3,16α-diol-17-one
16α-Hydroxyestrone
(16α)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-one
3,16α-Dihydroxy-1,3,5(10)-estratrien-17-one
Estra-1,3,5(10)-triene-3,16α-diol-17-one
16α-Hydroxy Estrone
CAS Number
566-76-7
MDL Number
MFCD00870436
PubChem SID
162225499
24895817
PubChem CID
115116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 115116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.326568  H Acceptors
H Donor LogD (pH = 5.5) 3.4379566 
LogD (pH = 7.4) 3.4374518  Log P 3.437963 
Molar Refractivity 80.5746 cm3 Polarizability 31.379839 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Pale Pink Solid expand Show data source
Melting Point
209-211°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
KG7749550 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Purity
~95% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941900 external link
A major metabolite of Estradiol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fishman, H.G, et al.: Biochemistry, 8, 4304 (1969)
  • • Ryan, Sugar, J., et al.: J. Clin. Endocrinol. Metab., 50, 137 (1969)
  • • Numazawa, M., et al.: Steroids, 38, 149 (1969)
  • • Travis, R., et al.: Breast Cancer Res., 5, 239 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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