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1175129-26-6 molecular structure
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(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate

ChemBase ID: 175617
Molecular Formular: C22H28O3
Molecular Mass: 340.45592
Monoisotopic Mass: 340.20384476
SMILES and InChIs

SMILES:
C1C(=O)CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(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]2CC=C2[C@@H]1CCC(=O)C2)OC(=O)C
InChI:
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,5,17-20H,6-13H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey:
KDYGOTULHKNOFI-ZCPXKWAGSA-N

Cite this record

CBID:175617 http://www.chembase.cn/molecule-175617.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-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate
IUPAC Traditional name
(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate
Synonyms
(17α)-17-(Acetyloxy)-19-norpregn-5-en-20-yn-3-one
Δ-5(6)-Norethindrone Acetate
CAS Number
1175129-26-6
PubChem SID
164231527
PubChem CID
71751193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N676015 external link Add to cart
PubChem 71751193 external link
Data Source Data ID Price
TRC
N676015 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.378813  H Acceptors
H Donor LogD (pH = 5.5) 3.2986083 
LogD (pH = 7.4) 3.2986083  Log P 3.2986083 
Molar Refractivity 96.5993 cm3 Polarizability 37.83097 Å3
Polar Surface Area 43.37 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 - N676015 external link
An impurity of Norethindrone Acetate (N675990).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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