| SpectraBase Compound ID | uMMTlSdXm5 |
|---|---|
| InChI | InChI=1S/C48H80O40.H2O/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58;/h9-72H,1-8H2;1H2/t9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,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+;/m0./s1 |
| InChIKey | SPKUKQHKKVTYOE-AFUVJVCOSA-N |
| Mol Weight | 1315.1 g/mol |
| Molecular Formula | C48H82O41 |
| Exact Mass | 1314.433152 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | FMIHzKnwM9R |
|---|---|
| Name | Gamma-cyclodextrin hydrate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1314.433152019 u |
| Formula | C48H82O41 |
| InChI | InChI=1S/C48H80O40.H2O/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58;/h9-72H,1-8H2;1H2/t9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,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+;/m0./s1 |
| InChIKey | SPKUKQHKKVTYOE-AFUVJVCOSA-N |
| Molecular Weight | 1315.143 g/mol |
| SMILES | O.[C@@]12(O[C@]3([C@]([C@](O)([C@](O[C@]3(CO)[H])(O[C@]3([C@]([C@](O)([C@](O[C@]3(CO)[H])(O[C@]3([C@]([C@](O)([C@](O[C@]3(CO)[H])(O[C@]3([C@]([C@](O)([C@@](O[C@@]4([C@@](O[C@](O[C@@]5([C@](O[C@](O[C@@]6([C@@](O[C@](O[C@]([C@@](O1)(CO)[H])([C@]([C@@]2(O)[H])(O)[H])[H])([C@]([C@@]6(O)[H])(O)[H])[H])(CO)[H])[H])([C@@]([C@]5(O)[H])(O)[H])[H])(CO)[H])[H])([C@]([C@@]4(O)[H])(O)[H])[H])(CO)[H])[H])(O[C@]3(CO)[H])[H])[H])(O)[H])[H])[H])[H])(O)[H])[H])[H])[H])(O)[H])[H])[H])[H])(O)[H])[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.925602 |