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5210-25-3 molecular structure
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(1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-one

ChemBase ID: 172842
Molecular Formular: C20H28O2
Molecular Mass: 300.43512
Monoisotopic Mass: 300.20893014
SMILES and InChIs

SMILES:
C1=C(CC2=C(C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)(C(=O)CC2)C)OC
Canonical SMILES:
COC1=CCC2=C(C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)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/h4,12,16-17,19H,5-11H2,1-3H3/t12-,16-,17+,19-,20+/m1/s1
InChIKey:
IPJVMXOAIRAKHC-MPSBBLFHSA-N

Cite this record

CBID:172842 http://www.chembase.cn/molecule-172842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-one
IUPAC Traditional name
(1S,9R,10R,11S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-one
Synonyms
3-Methoxy-7α-methyl-estra-2,5(10)-dien-17-one
CAS Number
5210-25-3
PubChem SID
164228752
PubChem CID
68131765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264285 external link Add to cart
PubChem 68131765 external link
Data Source Data ID Price
TRC
M264285 external link Add to cart Please log in.
Data Source Data ID
PubChem 68131765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.954332  H Acceptors
H Donor LogD (pH = 5.5) 3.615889 
LogD (pH = 7.4) 3.615889  Log P 3.615889 
Molar Refractivity 90.7104 cm3 Polarizability 34.93832 Å3
Polar Surface Area 26.3 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 - M264285 external link
Used in the preparation of 7α-alkyl steroids.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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