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

ChemBase ID: 312930
Molecular Formular: C20H26O2
Molecular Mass: 298.41924
Monoisotopic Mass: 298.19328007
SMILES and InChIs

SMILES:
[C@@H]12[C@@]([C@@](CC2)(C#C)O)(CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@H]21)C
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(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-XGXHKTLJSA-N

Cite this record

CBID:312930 http://www.chembase.cn/molecule-312930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
norethindrone
Synonyms
Norethindrone (Norethisterone)
CAS Number
68-22-4

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4040 external link Add to cart
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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

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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