Cas no 560-48-5 (Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)-)
![Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)- structure](https://ossimg.kuujia.com/scimg/1000/560-48-5x500.png)
560-48-5 structure
Product Name:Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)-
CAS No:560-48-5
MF:C39H61NO12
MW:735.901153326035
CID:370526
PubChem ID:90479349
Update Time:2025-04-19
Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)- Chemical and Physical Properties
Names and Identifiers
-
- Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)-
- Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a
- Germitrine
- CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE)
- 560-48-5
- 4-21-00-06809 (Beilstein Handbook Reference)
- Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 7-acetate, 15-((+)-2-hydroxy-2-methylbutyrate) 3-((-)-2-methylbutyrate)
- CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3.BETA.(S),4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-
- U1G91M951M
- CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-
- BRN 0076383
- UNII-U1G91M951M
- Germine 3-(1)-2-methylbutyrate 7-acetate 15(d)-2-hydroxyl-2-methylbutyrate
- Q27290558
- Germitrin
- DTXSID40971386
- SCHEMBL14052394
- 7-(Acetyloxy)-4,14,16,20-tetrahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate
-
- Inchi： 1S/C39H61NO12/c1-9-20(4)32(43)51-31-29(42)28-22(18-40-17-19(3)11-12-26(40)36(28,8)46)23-16-37-30(38(23,31)47)24(49-21(5)41)15-25-34(37,6)14-13-27(39(25,48)52-37)50-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37+,38-,39+/m0/s1
- InChI Key： FLFCQWMYNRYARR-WBIXJPJDSA-N
- SMILES： O1[C@]2([C@H](CC[C@@]3(C)[C@@H]2C[C@H]([C@H]2[C@@]4([C@H]([C@@H]([C@@H]5[C@@](C)([C@@H]6CC[C@H](C)CN6C[C@H]5[C@@H]4C[C@]132)O)O)OC([C@H](C)CC)=O)O)OC(C)=O)OC([C@](C)(CC)O)=O)O
Computed Properties
- Exact Mass: 735.419376
- Monoisotopic Mass: 735.419376
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 52
- Rotatable Bond Count: 10
- Complexity: 1480
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 193
- XLogP3: 2.5
Experimental Properties
- Density: 1.34
- Boiling Point: 782.7°Cat760mmHg
- Flash Point: 427.2°C
- Refractive Index: 1.597
Cevane-3,4,7,14,15,16,20-heptol,4,9-epoxy-, 7-acetate 3-[(2S)-2-hydroxy-2-methylbutanoate]15-[(2R)-2-methylbutanoate], (3b,4a,7a,15a,16b)- Related Literature
-
Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
Related Categories
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