| SpectraBase Compound ID | IV4mGePLsye |
|---|---|
| InChI | InChI=1S/C27H44O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h5,7,9,17-22,24-25,28H,6,8,10-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b7-5+;;/t18-,19+,20-,21+,22+,24-,25-,26-,27-;;/m1../s1 |
| InChIKey | PFPWTTDQYOQDQT-FPVGFXMYSA-L |
| Mol Weight | 620.72353856 g/mol |
| Molecular Formula | C27H42Na2O9S2 |
| Exact Mass | 620.206564 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 72nYYdK1f8I |
|---|---|
| Name | (20R)-CHOLESTA-5,22E-DIENE-3-ALPHA,4-BETA,21-TRIOL-3,21-DISULFATE-DISODIUM-SALT |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H42Na2O9S2 |
| InChI | InChI=1S/C27H44O9S2.2Na/c1-17(2)6-5-7-18(16-35-37(29,30)31)20-10-11-21-19-8-9-23-25(28)24(36-38(32,33)34)13-15-27(23,4)22(19)12-14-26(20,21)3;;/h5,7,9,17-22,24-25,28H,6,8,10-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b7-5+;;/t18-,19+,20-,21+,22+,24-,25-,26-,27-;;/m1../s1 |
| InChIKey | PFPWTTDQYOQDQT-FPVGFXMYSA-L |
| Literature Reference Author | S.N.FEDOROV,E.V.LEVINA,A.I.KALINOVSKY,P.S.DMITRENOK,V.A.STON IK |
| Literature Reference Citation | J.NAT.PROD.,57,1631(1994) |
| Literature Reference DOI | 10.1021/np50114a004 |
| Molecular Weight | 620.725 g/mol |
| Solvent | PYRIDINE-D5 |
| Source File Reference | UWRK164 |