Cas no 21058-61-7 (Pregna-4,16-diene-3,20-dione,dioxime (8CI))
21058-61-7 structure
Product Name:Pregna-4,16-diene-3,20-dione,dioxime (8CI)
CAS No:21058-61-7
MF:C21H30N2O2
MW:342.475105762482
CID:290438
PubChem ID:9562542
Update Time:2025-04-19
Pregna-4,16-diene-3,20-dione,dioxime (8CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregna-4,16-diene-3,20-dione,dioxime (8CI)
- (NE)-N-[1-[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
- 3.20-Bis-oximino-pregnadien-(4.16)
- NSC137000
- 21058-61-7
- NSC-137000
- DTXSID20430305
-
- Inchi： 1S/C21H30N2O2/c1-13(22-24)17-6-7-18-16-5-4-14-12-15(23-25)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19,24-25H,4-5,7-11H2,1-3H3/b22-13+,23-15+
- InChI Key： OPAHCSPUBJCNQI-JWIKZEKMSA-N
- SMILES： O/N=C(\C)/C1=CCC2C1(C)CCC1C3(C)CC/C(/C=C3CCC12)=N\O
Computed Properties
- Exact Mass: 342.2309
- Monoisotopic Mass: 342.231
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 25
- Rotatable Bond Count: 1
- Complexity: 705
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 2
- XLogP3: 4.4
- Topological Polar Surface Area: 65.2?2
Experimental Properties
- Density: 1.27
- Boiling Point: 526.5°Cat760mmHg
- Flash Point: 353.6°C
- Refractive Index: 1.646
- PSA: 65.18
- LogP: 5.16580
Pregna-4,16-diene-3,20-dione,dioxime (8CI) Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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