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153063-86-6 molecular structure
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(1S,9S,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol

ChemBase ID: 173010
Molecular Formular: C20H28O2
Molecular Mass: 300.43512
Monoisotopic Mass: 300.20893014
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H]([C@H](C2)C)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C20H28O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4-5,11-12,16-19,21H,6-10H2,1-3H3/t12-,16+,17-,18-,19+,20-/m0/s1
InChIKey:
IDFSOCUPRSHPDU-BQTMGCTQSA-N

Cite this record

CBID:173010 http://www.chembase.cn/molecule-173010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
IUPAC Traditional name
(1S,9S,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
Synonyms
(7β,17β)-3-Methoxy-7-methyl-estra-1,3,5(10)-trien-17-ol
CAS Number
153063-86-6
PubChem SID
164228920
PubChem CID
71750097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264290 external link Add to cart
PubChem 71750097 external link
Data Source Data ID Price
TRC
M264290 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377686  H Acceptors
H Donor LogD (pH = 5.5) 4.1784143 
LogD (pH = 7.4) 4.1784143  Log P 4.1784143 
Molar Refractivity 88.9356 cm3 Polarizability 35.070465 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate 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 - M264290 external link
Used in the preparation of alkylated estratrienes.

REFERENCES

REFERENCES

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  • • Kuenzer, H. et al.: Tetrahedron Lett. 35, 1691 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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