Cas no 112765-59-0 (Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI))
112765-59-0 structure
Product Name:Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI)
CAS No:112765-59-0
MF:C24H34O10
MW:482.520768642426
CID:161747
PubChem ID:91809637
Update Time:2025-04-19
Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI)
- (3β,4α,8α,12ξ)-4,15-Diacetoxy-3-hydroxy-12,13-epoxytrichothec-9-e n-8-yl 4-hydroxy-3-methylbutanoate
- 4'-hydroxy T-2 toxin
- Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate),...
- (3beta,4alpha,8alpha,12xi)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 4-hydroxy-3-methylbutanoate
- 4-beta-15-Diacetoxy-3-alpha-hydroxy-8-alpha-(3-methyl-4-hydroxybutyryloxy)-12,13-epoxytrichothec-9-ene
- Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3alpha,4beta,8alpha)-
- 112765-59-0
-
- Inchi： 1S/C24H34O10/c1-12(9-25)6-18(28)33-16-8-23(10-30-14(3)26)17(7-13(16)2)34-21-19(29)20(32-15(4)27)22(23,5)24(21)11-31-24/h7,12,16-17,19-21,25,29H,6,8-11H2,1-5H3/t12?,16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
- InChI Key： LAXBEQNJAHUVIT-VMXRHZPQSA-N
- SMILES： O1C[C@]21[C@H]1[C@@H]([C@H]([C@]2(C)[C@@]2(COC(C)=O)C[C@@H](C(C)=C[C@H]2O1)OC(CC(C)CO)=O)OC(C)=O)O
Computed Properties
- Exact Mass: 482.21522
- Monoisotopic Mass: 482.215197
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 10
- Heavy Atom Count: 34
- Rotatable Bond Count: 10
- Complexity: 900
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 141
- XLogP3: -0.3
Experimental Properties
- Density: 1.33
- Boiling Point: 600°Cat760mmHg
- Flash Point: 197.8°C
- Refractive Index: 1.56
- PSA: 141.12
- LogP: 0.66510
Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI) Related Literature
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
112765-59-0 (Trichothec-9-ene-3,4,8,15-tetrol,12,13-epoxy-, 4,15-diacetate 8-(4-hydroxy-3-methylbutanoate), (3a,4b,8a)- (9CI)) Related Products
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