Cas no 59121-84-5 (Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI))
59121-84-5 structure
Product Name:Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI)
CAS No:59121-84-5
MF:C19H26O8
MW:382.404946804047
CID:383611
PubChem ID:6453760
Update Time:2025-04-19
Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI)
- 4β,15-Diacetoxy-12,13-epoxytrichothec-9-ene-3α,7α-diol
- Trichothec-9-ene-3,4,7,15-tetrol, 12,13-epoxy-, 4,15-diacetate, (3alpha,4beta,7alpha)-
- 59121-84-5
-
- Inchi： 1S/C19H26O8/c1-9-5-12(22)18(7-24-10(2)20)13(6-9)27-16-14(23)15(26-11(3)21)17(18,4)19(16)8-25-19/h6,12-16,22-23H,5,7-8H2,1-4H3/t12-,13-,14-,15-,16?,17-,18+,19?/m1/s1
- InChI Key： DXOMWDQITCLYBJ-OZXPKXHTSA-N
- SMILES： O1CC21C1[C@@H]([C@H]([C@]2(C)[C@@]2(COC(C)=O)[C@@H](CC(C)=C[C@H]2O1)O)OC(C)=O)O
Computed Properties
- Exact Mass: 382.162768
- Monoisotopic Mass: 382.162768
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 27
- Rotatable Bond Count: 5
- Complexity: 719
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 115
- XLogP3: -0.8
Experimental Properties
- Density: 1.38
- Boiling Point: 519.7°C at 760 mmHg
- Flash Point: 181.8°C
- Refractive Index: 1.577
- PSA: 114.82000
- LogP: 0.09570
Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI) Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
59121-84-5 (Trichothec-9-ene-3,4,7,15-tetrol,12,13-epoxy-, 4,15-diacetate, (3a,4b,7a)- (9CI)) Related Products
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