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164225996 molecular structure
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(1S,2R,8R,10R,11S,14R,15S)-14-ethynyl-8-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl (2H3)acetate

ChemBase ID: 170086
Molecular Formular: C22H28O4
Molecular Mass: 356.45532
Monoisotopic Mass: 356.19875938
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@@](CC2)(C#C)OC(=O)C)C
Canonical SMILES:
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@H]12)O)OC(=O)C
InChI:
InChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20-,21+,22+/m1/s1
InChIKey:
NVEXGWVOAPQSMX-VIHHZYQKSA-N

Cite this record

CBID:170086 http://www.chembase.cn/molecule-170086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10R,11S,14R,15S)-14-ethynyl-8-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl (2H3)acetate
IUPAC Traditional name
(1S,2R,8R,10R,11S,14R,15S)-14-ethynyl-8-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl (2H3)acetate
Synonyms
(6β,17α)-17-(Acetyloxy-d3)-6-hydroxy-19-norpregn-4-en-20-yn-3-one
6β,17-Dihydroxy-19-nor-17α-pregn-4-en-20-yn-3-one 17-Acetate-d3
6β-Hydroxy Norethindrone Acetate-d3 (Major)
PubChem SID
164225996
PubChem CID
71748801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H750037 external link Add to cart
PubChem 71748801 external link
Data Source Data ID Price
TRC
H750037 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.553155  H Acceptors
H Donor LogD (pH = 5.5) 2.4275422 
LogD (pH = 7.4) 2.4275422  Log P 2.4275422 
Molar Refractivity 98.0915 cm3 Polarizability 38.45994 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H750037 external link
An oxidative product of the labelled drug Norethindrone (N676000). Labelled Norethindrone impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reif, V., et al.: Pharmaceutical Res., 4, 54 (1987)
  • • Rao, P., et al.: Steroids, 59, 621 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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