| SpectraBase Compound ID | B3qXRuhOf7t |
|---|---|
| InChI | InChI=1S/2C29H44N2O4.2C4H10O/c2*1-17(4-7-26(35)31-19-9-12-30-13-10-19)21-5-6-22-27-23(16-25(34)29(21,22)3)28(2)11-8-20(32)14-18(28)15-24(27)33;2*1-3-4(2)5/h2*9-10,12-13,17-18,20-25,27,32-34H,4-8,11,14-16H2,1-3H3,(H,30,31,35);2*4-5H,3H2,1-2H3/t2*17-,18+,20-,21-,22+,23+,24-,25+,27+,28?,29-;;/m11../s1 |
| InChIKey | KHMNVKRZEWTROU-ZJJNTBQOSA-N |
| Mol Weight | 1117.6 g/mol |
| Molecular Formula | C66H108N4O10 |
| Exact Mass | 1116.806546 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 93fmgGclemA |
|---|---|
| Name | 3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDROXY-5-BETA-CHOLAN-24-OIC-N-(PYRIDIN-4-YL)-AMIDE-2-BUTANOL-SOLVATE |
| Compound Number | 2E |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C66H108N4O10 |
| InChI | InChI=1S/2C29H44N2O4.2C4H10O/c2*1-17(4-7-26(35)31-19-9-12-30-13-10-19)21-5-6-22-27-23(16-25(34)29(21,22)3)28(2)11-8-20(32)14-18(28)15-24(27)33;2*1-3-4(2)5/h2*9-10,12-13,17-18,20-25,27,32-34H,4-8,11,14-16H2,1-3H3,(H,30,31,35);2*4-5H,3H2,1-2H3/t2*17-,18+,20-,21-,22+,23+,24-,25+,27+,28?,29-;;/m11../s1 |
| InChIKey | KHMNVKRZEWTROU-ZJJNTBQOSA-N |
| Literature Reference Author | K.V.AHONEN,M.K.LAHTINEN,M.S.LOEFMAN,A.M.KIESILA,A.M.VALKONEN ,E.I.SIEVAENEN,NONAP |
| Literature Reference Citation | STEROIDS,77,1141(2012) |
| Literature Reference DOI | 10.1016/j.steroids.2012.06.003 |
| Molecular Weight | 1117.604 g/mol |
| Sample ID | 70695 |
| Solvent | SOLID-STATE |