| SpectraBase Compound ID | 4OX7KDcRvhJ |
|---|---|
| InChI | InChI=1S/C36H56O10S2.2Na/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44;;/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b26-12+;;/t27-,33-,34?,35+,36+;;/m0../s1 |
| InChIKey | SDEKNOJWBWRIGS-BVDOLXDCSA-L |
| Mol Weight | 756.91753856 g/mol |
| Molecular Formula | C36H54Na2O10S2 |
| Exact Mass | 756.295379 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IPffD7rvBWj |
|---|---|
| Name | ADOCIASULFATE-3 |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H54Na2O10S2 |
| InChI | InChI=1S/C36H56O10S2.2Na/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44;;/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b26-12+;;/t27-,33-,34?,35+,36+;;/m0../s1 |
| InChIKey | SDEKNOJWBWRIGS-BVDOLXDCSA-L |
| Literature Reference Author | C.L.BLACKBURN,C.HOPMANN,R.SAKOWICZ,M.S.BERDELIS,L.S.B.GOLDST EIN,D.J.FAULKNER |
| Literature Reference Citation | J.ORG.CHEM.,64,5565(1999) |
| Literature Reference DOI | 10.1021/jo9824448 |
| Molecular Weight | 756.918 g/mol |
| Sample ID | 41322 |
| Solvent | CD3OD |