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51-98-9 molecular structure
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(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

ChemBase ID: 104440
Molecular Formular: C22H28O3
Molecular Mass: 340.45592
Monoisotopic Mass: 340.20384476
SMILES and InChIs

SMILES:
O=C1C=C2[C@@H]([C@H]3CC[C@]4([C@@H](CC[C@]4(C#C)OC(=O)C)[C@@H]3CC2)C)CC1
Canonical SMILES:
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)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/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKey:
IMONTRJLAWHYGT-ZCPXKWAGSA-N

Cite this record

CBID:104440 http://www.chembase.cn/molecule-104440.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[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate
(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
IUPAC Traditional name
ENTA
Synonyms
(17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate
17α-Ethynyl-17β-hydroxy-19-nor-4-androsten-3-one 17-acetate
17α-Ethynyl-19-nortestosterone 17β-acetate
17-Hydroxy-19-nor-17α-4-pregnen-20-yn-3-one acetate
19-Norethisterone 17-acetate
Aygestin
Estalis
Gynophase
Gynovlane
Milligynon
Miniphase
NSC 22844
Norethindrone 17-Acetate
Norethindrone acetate
Norethisteron Acetate
Norethisterone 17-Acetate
Norethisterone Acetate
Norethynyltestosterone aAetate
Norethysterone Acetate
Norlutate
Norlutin A
Norlutin Acetate
Orlutate
Primolut-Nor
Progylut
SH 420
17α-Ethynyl-17 β-hydroxy-19-nor-4-androsten-3-one 17-acetate
17α-Ethynyl-19-nortestosterone 17 β-acetate
NORETHINDRONE ACETATE
19-Norethindrone acetate
(17α)-17-(Acetyloxy)-19-Norpregn-4-en-20-yn-3-one
17α-Ethynyl-19-nortestosterone Acetate
17α-Ethinyl-4-estrene-17β-ol-acetate-3-one
19-Norethisterone Acetate
19-Norethynyltestosterone Acetate
17α-乙炔基-17β-羟基-19-去甲-4-雄甾烯-3-酮 17-乙酸酯
17α-乙炔基-19-去甲睾酮 17β-乙酸酯
17-羟基-19-去甲-17α-孕甾-4-烯-20-炔基-3-酮 乙酸酯
去甲基脱氢羟孕酮 17-乙酸酯
炔诺酮乙酸酯
CAS Number
51-98-9
EC Number
200-132-0
MDL Number
MFCD00271615
PubChem SID
24870262
162092486
24897767
PubChem CID
5832

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.278292  H Acceptors
H Donor LogD (pH = 5.5) 3.6583533 
LogD (pH = 7.4) 3.6583533  Log P 3.6583533 
Molar Refractivity 96.576 cm3 Polarizability 37.83097 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
162-164°C expand Show data source
Hydrophobicity(logP)
3.736 expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
RC8965000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
95% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C22H28O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02155947 external link
(17α-Ethynyl-17β-hydroxy-19-nor-4-androsten-3-one 17-acetate; 17α-Ethynyl-19-nortestosterone 17β-acetate) Crystalline C22H28O3 MW 340.5
Sigma Aldrich - 46527 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - N675990 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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