| SpectraBase Compound ID | CytUjOhbrtD |
|---|---|
| InChI | InChI=1S/C51H90O27S3/c1-52-16-22-28-34(55-4)40(61-10)46(67-22)76-31-25(19-79)71-50(44(65-14)37(31)58-7)74-29-23(17-53-2)69-48(42(63-12)35(29)56-5)78-33-27(21-81)72-51(45(66-15)39(33)60-9)75-30-24(18-54-3)68-47(41(62-11)36(30)57-6)77-32-26(20-80)70-49(73-28)43(64-13)38(32)59-8/h22-51,79-81H,16-21H2,1-15H3/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-/m0/s1 |
| InChIKey | OZDFWXHVTLEPFF-WEBPFLKRSA-N |
| Mol Weight | 1231.4 g/mol |
| Molecular Formula | C51H90O27S3 |
| Exact Mass | 1230.483161 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 79rF2UbSC9T |
|---|---|
| Name | #4;2(I),2(II),2(III),2(IV),2(V),2(VI),3(I),3(II),3(III),3(IV),3(V),3(VI),6(II),6(IV),6(VI)-PENTADECA-O-METHYL-6(I),6(III),6(V)-TRI-THIOL-ALPHA-CYCLODEXT |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C51H90O27S3 |
| InChI | InChI=1S/C51H90O27S3/c1-52-16-22-28-34(55-4)40(61-10)46(67-22)76-31-25(19-79)71-50(44(65-14)37(31)58-7)74-29-23(17-53-2)69-48(42(63-12)35(29)56-5)78-33-27(21-81)72-51(45(66-15)39(33)60-9)75-30-24(18-54-3)68-47(41(62-11)36(30)57-6)77-32-26(20-80)70-49(73-28)43(64-13)38(32)59-8/h22-51,79-81H,16-21H2,1-15H3/t22-,23-,24+,25-,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-/m0/s1 |
| InChIKey | OZDFWXHVTLEPFF-WEBPFLKRSA-N |
| Literature Reference Author | F.BREGIER,J.LAVALLE,J.C.CHAMBRON |
| Literature Reference Citation | EUR.J.ORG.CHEM.,2013,2666(2013) |
| Literature Reference DOI | 10.1002/ejoc.201201729 |
| Molecular Weight | 1231.439 g/mol |
| Solvent | ACETONE-D6 |
| Source File Reference | UWBT20678 |