| SpectraBase Compound ID | 9CyZlFPZVwB |
|---|---|
| InChI | InChI=1S/C27H46O9S2.K.Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)12-13-26(19,3)25(21)24(28)15-27(22,23)4;;/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,20-,21+,22-,23+,24+,25-,26+,27-;;/m1../s1 |
| InChIKey | XZGNBEPZSYHQFO-TVTBTFNBSA-L |
| Mol Weight | 638.8481 g/mol |
| Molecular Formula | C27H44KNaO9S2 |
| Exact Mass | 638.196151 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | obxQ50gcKo |
|---|---|
| Name | (20R)-CHOLEST-5-EN-3-ALPHA,11-BETA,21-TRIOL-3,21-DISULFATE |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H44KNaO9S2 |
| InChI | InChI=1S/C27H46O9S2.K.Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)22-10-11-23-21-9-8-19-14-20(36-38(32,33)34)12-13-26(19,3)25(21)24(28)15-27(22,23)4;;/h8,17-18,20-25,28H,5-7,9-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,20-,21+,22-,23+,24+,25-,26+,27-;;/m1../s1 |
| InChIKey | XZGNBEPZSYHQFO-TVTBTFNBSA-L |
| Literature Reference Author | M.V.D'AURIA,L.G.PALOMA,L.MINALE,R.RICCIO,A.ZAMPELLA |
| Literature Reference Citation | J.NAT.PROD.,58,189(1995) |
| Literature Reference DOI | 10.1021/np50116a005 |
| Molecular Weight | 638.849 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWVP4832 |