| SpectraBase Compound ID | JKEf8nkyGvK |
|---|---|
| InChI | InChI=1S/C27H48O9S2.2Na/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;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19?,20?,21-,22?,23?,24+,25+,26-,27+;;/m1../s1 |
| InChIKey | LDZSJVMYAPEMQB-STISSALVSA-L |
| Mol Weight | 624.75553856 g/mol |
| Molecular Formula | C27H46Na2O9S2 |
| Exact Mass | 624.237864 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LYuMmvydpWa |
|---|---|
| Name | DISODIUM-SALT-OF-(20R)-5-ALPHA-CHOLESTANE-2-BETA,3-ALPHA,21-TRIOL-3,21-DISULFATE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C27H46Na2O9S2 |
| InChI | InChI=1S/C27H48O9S2.2Na/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;;/h17-25,28H,5-16H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t18-,19?,20?,21-,22?,23?,24+,25+,26-,27+;;/m1../s1 |
| InChIKey | LDZSJVMYAPEMQB-STISSALVSA-L |
| Literature Reference Author | N.V.IVANCHINA,A.A.KICHA,A.I.KALINOVSKY,P.S.DMITRENOK,V.A.STO NIK |
| Literature Reference Citation | J.NAT.PROD.,66,298(2003) |
| Literature Reference DOI | 10.1021/np010650w |
| Molecular Weight | 624.756 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWSI4557 |