| SpectraBase Compound ID | LVhMsIFgsRT |
|---|---|
| InChI | InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-25(36-38(32,33)34)24(28)15-27(19,4)23(20)12-13-26(21,22)3;;/h6,18-25,28H,5,7-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18?,19-,20-,21+,22-,23-,24-,25-,26+,27-;;/m0../s1 |
| InChIKey | QPPYBVYKKVUWPW-YSSUIFBOSA-L |
| Mol Weight | 622.73953856 g/mol |
| Molecular Formula | C27H44Na2O9S2 |
| Exact Mass | 622.222214 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5OJMOUkEo6i |
|---|---|
| Name | (20R)-5-ALPHA-CHOLEST-24-ENE-2-BETA,3-ALPHA,21-TRIOL-3,21-DISULFATE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H44Na2O9S2 |
| InChI | InChI=1S/C27H46O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)21-10-11-22-20-9-8-19-14-25(36-38(32,33)34)24(28)15-27(19,4)23(20)12-13-26(21,22)3;;/h6,18-25,28H,5,7-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18?,19-,20-,21+,22-,23-,24-,25-,26+,27-;;/m0../s1 |
| InChIKey | QPPYBVYKKVUWPW-YSSUIFBOSA-L |
| Literature Reference Author | A.J.ROCCATAGLIATA,M.S.MAIER,A.M.SELDES |
| Literature Reference Citation | J.NAT.PROD.,61,370(1998) |
| Literature Reference DOI | 10.1021/np970429c |
| Molecular Weight | 622.741 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWGS42 |