Cas no 31702-65-5 (Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI))
![Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI) structure](https://ossimg.kuujia.com/scimg/32000/31702-65-5x500.png)
31702-65-5 structure
Product Name:Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI)
CAS No:31702-65-5
MF:C25H35BrO5
MW:495.446407556534
CID:310279
PubChem ID:169352
Update Time:2025-04-19
Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI)
- 3-[(Bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide
- [(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
- Card-20(22)enolide, 3-((bromoacetyl)oxy)-14-hydroxy-, (3beta,5beta)-
- 31702-65-5
- DTXSID50953658
- Digitoxigenin-3-bromoacetate
-
- Inchi： 1S/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,23+,24-,25?/m1/s1
- InChI Key： NINRIIHMWQEVEA-NHODDBOBSA-N
- SMILES： BrCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CCC12O
Computed Properties
- Exact Mass: 494.16679g/mol
- Monoisotopic Mass: 494.16679g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 31
- Rotatable Bond Count: 4
- Complexity: 810
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4
- Topological Polar Surface Area: 72.8?2
Card-20(22)-enolide,3-[(bromoacetyl)oxy]-14-hydroxy-, (3b,5b)- (9CI) Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cardenolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives
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