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22256-03-7 molecular structure
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methyl (1S,2S,10S,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carboxylate

ChemBase ID: 173581
Molecular Formular: C20H26O4
Molecular Mass: 330.41804
Monoisotopic Mass: 330.18310931
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C20H26O4/c1-19-9-8-16-14(15(19)5-6-17(19)22)4-3-12-11-13(21)7-10-20(12,16)18(23)24-2/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,19-,20+/m0/s1
InChIKey:
IINHZOYCZYVJRR-IEYYFSCXSA-N

Cite this record

CBID:173581 http://www.chembase.cn/molecule-173581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1S,2S,10S,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carboxylate
IUPAC Traditional name
methyl (1S,2S,10S,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carboxylate
Synonyms
3,17-Dioxo-androst-4-en-19-oic Acid Methyl Ester
Methyl 3,17-Dioxo-4-androsten-19-oate
CAS Number
22256-03-7
PubChem SID
164229491
PubChem CID
14409284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M303630 external link Add to cart
PubChem 14409284 external link
Data Source Data ID Price
TRC
M303630 external link Add to cart Please log in.
Data Source Data ID
PubChem 14409284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.871735  H Acceptors
H Donor LogD (pH = 5.5) 3.2665377 
LogD (pH = 7.4) 3.2665377  Log P 3.2665377 
Molar Refractivity 90.0938 cm3 Polarizability 35.33216 Å3
Polar Surface Area 60.44 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
Tetrahydrofuran expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M303630 external link
A methoxy hydroperoxide androstenedione derivative; analog of a potential aromatase intermediate.

REFERENCES

REFERENCES

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  • • Dyer, R., et al.: Steroids, 33, 617 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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