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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
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ChemBase ID:
104440
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Molecular Formular:
C22H28O3
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Molecular Mass:
340.45592
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Monoisotopic Mass:
340.20384476
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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
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Cite this record
CBID:104440 http://www.chembase.cn/molecule-104440.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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(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
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IUPAC Traditional name
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Synonyms
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(17beta)-17-ethynyl-3-oxoestr-4-en-17-yl acetate
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17α-Ethynyl-17β-hydroxy-19-nor-4-androsten-3-one 17-acetate
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17α-Ethynyl-19-nortestosterone 17β-acetate
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17-Hydroxy-19-nor-17α-4-pregnen-20-yn-3-one acetate
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19-Norethisterone 17-acetate
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Aygestin
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Estalis
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Gynophase
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Gynovlane
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Milligynon
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Miniphase
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NSC 22844
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Norethindrone 17-Acetate
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Norethindrone acetate
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Norethisteron Acetate
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Norethisterone 17-Acetate
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Norethisterone Acetate
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Norethynyltestosterone aAetate
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Norethysterone Acetate
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Norlutate
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Norlutin A
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Norlutin Acetate
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Orlutate
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Primolut-Nor
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Progylut
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SH 420
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17α-Ethynyl-17 β-hydroxy-19-nor-4-androsten-3-one 17-acetate
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17α-Ethynyl-19-nortestosterone 17 β-acetate
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NORETHINDRONE ACETATE
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19-Norethindrone acetate
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(17α)-17-(Acetyloxy)-19-Norpregn-4-en-20-yn-3-one
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17α-Ethynyl-19-nortestosterone Acetate
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17α-Ethinyl-4-estrene-17β-ol-acetate-3-one
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19-Norethisterone Acetate
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19-Norethynyltestosterone Acetate
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17α-乙炔基-17β-羟基-19-去甲-4-雄甾烯-3-酮 17-乙酸酯
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17α-乙炔基-19-去甲睾酮 17β-乙酸酯
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17-羟基-19-去甲-17α-孕甾-4-烯-20-炔基-3-酮 乙酸酯
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去甲基脱氢羟孕酮 17-乙酸酯
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炔诺酮乙酸酯
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.278292
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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3.6583533
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LogD (pH = 7.4)
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3.6583533
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Log P
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3.6583533
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Molar Refractivity
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96.576 cm3
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Polarizability
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37.83097 Å3
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Polar Surface Area
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43.37 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
TRC
MP Biomedicals -
02155947
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(17α-Ethynyl-17β-hydroxy-19-nor-4-androsten-3-one 17-acetate; 17α-Ethynyl-19-nortestosterone 17β-acetate) Crystalline C22H28O3 MW 340.5 |
Toronto Research Chemicals -
N675990
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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
PubMed
Google 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
PubChem Patent
Google Patent