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109835-83-8 molecular structure
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol

ChemBase ID: 173792
Molecular Formular: C19H26O3
Molecular Mass: 302.40794
Monoisotopic Mass: 302.18819469
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2O)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI:
InChI=1S/C19H26O3/c1-19-8-7-13-12-4-3-11(22-2)9-15(12)17(20)10-14(13)16(19)5-6-18(19)21/h3-4,9,13-14,16-18,20-21H,5-8,10H2,1-2H3/t13-,14-,16+,17?,18+,19+/m1/s1
InChIKey:
SGKSNEXYMMIQKE-UTKXELFFSA-N

Cite this record

CBID:173792 http://www.chembase.cn/molecule-173792.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-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol
Synonyms
3-Methoxy-estra-1,3,5(10)-triene-6,17β-diol
3-O-Methyl 6-Hydroxy 17β-Estradiol
CAS Number
109835-83-8
PubChem SID
164229702
PubChem CID
71750380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M312615 external link Add to cart
PubChem 71750380 external link
Data Source Data ID Price
TRC
M312615 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.403447 
H Acceptors H Donor
LogD (pH = 5.5) 2.6605842  LogD (pH = 7.4) 2.6605842 
Log P 2.6605842  Molar Refractivity 85.9025 cm3
Polarizability 33.910065 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Solid 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 - M312615 external link
An Estradiol derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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