Cas no 52225-36-2 ((4alpha,9beta,12xi)-12,13-epoxytrichothecan-4-yl acetate)
52225-36-2 structure
Product Name:(4alpha,9beta,12xi)-12,13-epoxytrichothecan-4-yl acetate
CAS No:52225-36-2
MF:C17H26O4
MW:294.385945796967
CID:1579939
PubChem ID:187844
Update Time:2025-04-21
(4alpha,9beta,12xi)-12,13-epoxytrichothecan-4-yl acetate Chemical and Physical Properties
Names and Identifiers
-
- (4alpha,9beta,12xi)-12,13-epoxytrichothecan-4-yl acetate
- 9,10-Dihydrotrichodermin
- 12,13-Epoxytrichothecan-4-yl acetate
- 52225-36-2
- Trichothecan-4-ol, 12,13-epoxy-, acetate, (4beta)-
- DTXSID30966605
-
- Inchi： 1S/C17H26O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h10,12-14H,5-9H2,1-4H3/t10-,12-,13-,14-,15+,16-,17?/m1/s1
- InChI Key： NPYXESDPPILFKU-FQZGTLGNSA-N
- SMILES： O1CC21[C@H]1C[C@H]([C@]2(C)[C@@]2(C)CC[C@@H](C)C[C@H]2O1)OC(C)=O
Computed Properties
- Exact Mass: 294.18310931g/mol
- Monoisotopic Mass: 294.18310931g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 21
- Rotatable Bond Count: 2
- Complexity: 491
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 48.1?2
(4alpha,9beta,12xi)-12,13-epoxytrichothecan-4-yl acetate Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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