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51724-44-8 molecular structure
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(1S,2R,8R,10R,11S,14R,15S)-14-ethynyl-8,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 170082
Molecular Formular: C20H26O3
Molecular Mass: 314.41864
Monoisotopic Mass: 314.18819469
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)(O)C#C)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@H]12)O
InChI:
InChI=1S/C20H26O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17-18,22-23H,4-9,11H2,2H3/t13-,14-,15-,17+,18-,19+,20+/m1/s1
InChIKey:
RONQVEAZNZIVHW-BHJGDWCPSA-N

Cite this record

CBID:170082 http://www.chembase.cn/molecule-170082.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-8,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,8R,10R,11S,14R,15S)-14-ethynyl-8,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(6β,17α)-6,17-Dihydroxy-19-norpregn-4-en-20-yn-3-one
6β,17β-Dihydroxy-17α-ethynylestr-4-en-3-one
6β,17β-Dihydroxy-19-nor-17α-pregn-4-en-20-yn-3-one
6β-Hydroxynorethindrone
6β-Hydroxynorethisterone
6β-Hydroxy Norethindrone
CAS Number
51724-44-8
PubChem SID
164225992
PubChem CID
71748798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H750025 external link Add to cart
PubChem 71748798 external link
Data Source Data ID Price
TRC
H750025 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.553155  H Acceptors
H Donor LogD (pH = 5.5) 1.9864168 
LogD (pH = 7.4) 1.9864168  Log P 1.9864168 
Molar Refractivity 88.94 cm3 Polarizability 34.623283 Å3
Polar Surface Area 57.53 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 - H750025 external link
6β-Hydroxynorethindrone is the 6β-hydroxy analogue of Norethindrone (N676000). 6β-Hydroxynorethindrone is also a metabolite of the progestagen hormone, Lynestrenol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Choudhary, M.I. et al.: Nat. Prod. Res., 24, 1 (2010)
  • • Bagocsi, B. et al.: J. Plan. Chrom. Mod. TLC, 16, 359 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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