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362-06-1 molecular structure
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(1S,10R,11S,15S)-4,5-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

ChemBase ID: 170531
Molecular Formular: C18H22O3
Molecular Mass: 286.36548
Monoisotopic Mass: 286.15689456
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)O)O
Canonical SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O
InChI:
InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKey:
SWINWPBPEKHUOD-JPVZDGGYSA-N

Cite this record

CBID:170531 http://www.chembase.cn/molecule-170531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-4,5-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
IUPAC Traditional name
2-hydroxyestrone
Synonyms
2,3-Dihydroxyestra-1,3,5(10)-trien-17-one
2-Hydroxyestrone
Catecholestrone
2-Hydroxy Estrone
CAS Number
362-06-1
PubChem SID
164226441
PubChem CID
440623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941945 external link Add to cart
PubChem 440623 external link
Data Source Data ID Price
TRC
H941945 external link Add to cart Please log in.
Data Source Data ID
PubChem 440623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.670288  H Acceptors
H Donor LogD (pH = 5.5) 4.0054345 
LogD (pH = 7.4) 4.0031533  Log P 4.0054636 
Molar Refractivity 81.0633 cm3 Polarizability 31.365454 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
Methanol expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
199-201°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941945 external link
A 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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