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57983-88-7 molecular structure
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

ChemBase ID: 173693
Molecular Formular: C19H26O2
Molecular Mass: 286.40854
Monoisotopic Mass: 286.19328007
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI:
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey:
ULAADVBNYHGIBP-GFEQUFNTSA-N

Cite this record

CBID:173693 http://www.chembase.cn/molecule-173693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-5-methoxy-15-methyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5-methoxy-15-methyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
Synonyms
(17β)-3-Methoxyestra-1,3,5(10)-trien-17-ol-d3
17β-Estradiol-d3 3-Methyl Ether
3-Methoxy-13β-methyl-1,3,5(10)-gonatrien-17β-ol-d3
3-Methoxyestradiol-d3
NSC 58851-d3
3-O-Methyl Estradiol-d3
CAS Number
57983-88-7
PubChem SID
164229603
PubChem CID
46782245

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M304702 external link Add to cart
PubChem 46782245 external link
Data Source Data ID Price
TRC
M304702 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377693  H Acceptors
H Donor LogD (pH = 5.5) 3.8913953 
LogD (pH = 7.4) 3.8913953  Log P 3.8913953 
Molar Refractivity 84.387 cm3 Polarizability 33.226345 Å3
Polar Surface Area 29.46 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 - M304702 external link
Labelled Estradiol derivative which shows antioxidant activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fotsis, T., et al.: J. Steroid. Biochem., 28, 215 (1987)
  • • Sack, M., et al.: Lancet, 343, 269 (1987)
  • • Brunelli, R., et al.: Biochemistry, 39, 13897 (1987)
  • • Li, A., et al.: Nat. Med., 8, 1235 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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