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68-22-4 molecular structure
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(1S,2R,10R,11S,14R)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 175613
Molecular Formular: C20H26O2
Molecular Mass: 298.41924
Monoisotopic Mass: 298.19328007
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2C(CC1)([C@](CC2)(O)C#C)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2C1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
InChI:
InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19?,20-/m0/s1
InChIKey:
VIKNJXKGJWUCNN-KOUBEUHGSA-N

Cite this record

CBID:175613 http://www.chembase.cn/molecule-175613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10R,11S,14R)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(17α)-17-Hydroxy-19-norpregn-4-en-20-yn-3-one
19-Nor-17α-ethynyl-4-androsten-17β-ol-3-one
17α-Ethynyl-19-nortestosterone
19-Norethisterone
Norethindrone
CAS Number
68-22-4
PubChem SID
164231523
PubChem CID
71751191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N676000 external link Add to cart
PubChem 71751191 external link
Data Source Data ID Price
TRC
N676000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.594933  H Acceptors
H Donor LogD (pH = 5.5) 3.217228 
LogD (pH = 7.4) 3.217228  Log P 3.217228 
Molar Refractivity 87.4245 cm3 Polarizability 34.003754 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
211-213°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N676000 external link
Progesteron. Norethindrone and acetate in combination with estrogen as contraceptive (oral). It is reasonably anticipated to be a human carcinogen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schroff, A. P., et al.: Anal. Profiles Drug Subs., 4, 268 (1975)
  • • Singh, H., et al.: Am. J. Obstet. Gynecol., 135, 409 (1975)
  • • Toews, M., et al.: Curr. Ther. Res, 41, 509 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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