| SpectraBase Compound ID | Z4YhWcf99d |
|---|---|
| InChI | InChI=1S/C77H140O35/c1-8-15-22-29-92-64-50(85)57-43(36-78)99-71(64)106-58-44(37-79)100-73(65(51(58)86)93-30-23-16-9-2)108-60-46(39-81)102-75(67(53(60)88)95-32-25-18-11-4)110-62-48(41-83)104-77(69(55(62)90)97-34-27-20-13-6)112-63-49(42-84)105-76(70(56(63)91)98-35-28-21-14-7)111-61-47(40-82)103-74(68(54(61)89)96-33-26-19-12-5)109-59-45(38-80)101-72(107-57)66(52(59)87)94-31-24-17-10-3/h43-91H,8-42H2,1-7H3/t43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 |
| InChIKey | GBHVYXOCVGVYNV-ONKXWOQNSA-N |
| Mol Weight | 1625.9 g/mol |
| Molecular Formula | C77H140O35 |
| Exact Mass | 1624.917516 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Apx1NBtKyS3 |
|---|---|
| Name | HEPTAKIS-(2-O-PENTYL)-BETA-CYCLODEXTRIN;ISOMER-2 |
| Compound Number | 17 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C77H140O35 |
| InChI | InChI=1S/C77H140O35/c1-8-15-22-29-92-64-50(85)57-43(36-78)99-71(64)106-58-44(37-79)100-73(65(51(58)86)93-30-23-16-9-2)108-60-46(39-81)102-75(67(53(60)88)95-32-25-18-11-4)110-62-48(41-83)104-77(69(55(62)90)97-34-27-20-13-6)112-63-49(42-84)105-76(70(56(63)91)98-35-28-21-14-7)111-61-47(40-82)103-74(68(54(61)89)96-33-26-19-12-5)109-59-45(38-80)101-72(107-57)66(52(59)87)94-31-24-17-10-3/h43-91H,8-42H2,1-7H3/t43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 |
| InChIKey | GBHVYXOCVGVYNV-ONKXWOQNSA-N |
| Literature Reference Author | P.S.BANSAL,C.L.FRANCIS,N.K.HART,S.A.HENDERSON,D.OAKENFULL,A. D.ROBERTSON,G.W.SIMP |
| Literature Reference Citation | AUSTR.J.CHEM.,51,915(1998) |
| Literature Reference DOI | 10.1071/C98064 |
| Molecular Weight | 1625.938 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ3498 |