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50-27-1 molecular structure
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15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,13,14-triol

ChemBase ID: 103238
Molecular Formular: C18H24O3
Molecular Mass: 288.38136
Monoisotopic Mass: 288.17254463
SMILES and InChIs

SMILES:
CC12CCC3C(CCc4c3ccc(O)c4)C1CC(O)C2O
Canonical SMILES:
Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C
InChI:
InChI=1S/C18H24O3/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/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3
InChIKey:
PROQIPRRNZUXQM-UHFFFAOYSA-N

Cite this record

CBID:103238 http://www.chembase.cn/molecule-103238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,13,14-triol
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol
15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,13,14-triol
IUPAC Traditional name
15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,13,14-triol
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol
estriol
Synonyms
(16β,17β)-Estra-1,3,5(10)-triene-3,16,17-triol
Estra-1,3,5(10)-triene-3,16β,17β-triol
16-Epiestratriol
16β,17β-Estriol
16β-Hydroxyestradiol
Actriol
Epiestriol
NSC 26646
16-Epiestriol
16α-Hydroxyestradiol
3,16α,17β-Trihydroxy-1,3,5(10)-estratriene
1,3,5(10)-Estratriene-3,16α,17β-triol
ESTRIOL
1,3,5(10)-Estratriene-3,16β,17β-triol
16β-Hydroxy-17β-estradiol
3,16β,17β-Trihydroxy-1,3,5(10)-estratriene
16-Epiestriol
CAS Number
50-27-1
547-81-9
EC Number
200-022-2
208-937-9
MDL Number
MFCD00067609
PubChem SID
24894522
162090417
PubChem CID
3269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.326835  H Acceptors
H Donor LogD (pH = 5.5) 2.6705914 
LogD (pH = 7.4) 2.6700869  Log P 2.6705978 
Molar Refractivity 81.2662 cm3 Polarizability 31.925823 Å3
Polar Surface Area 60.69 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
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
265-268°C expand Show data source
282 °C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
KG8225000 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
3 expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
~97% (HPLC) expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02151076 external link
Crystalline
Purity: 97%+.
Sigma Aldrich - E3625 external link
Biochem/physiol Actions
16-Epiestriol is an estradiol metabolite that exhibits significant anti-inflammatory activity without glycogenic activity.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. E3625.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - E586500 external link
A metabolite of Estradiol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Marrian, B., et al.: Biochem. J., 59, 136 (1955)
  • • Dietel, M., et al.: Cancer Res., 50, 6100 (1955)
  • • Schumacher, G., et al.: Clin. Cancer Res., 5, 493 (1955)
  • • Robert, J., et al.: J. Med. Chem., 46, 4805 (1955)
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PATENTS

PATENTS

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INTERNET

INTERNET

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