| SpectraBase Compound ID | L4vt9svEU73 |
|---|---|
| InChI | InChI=1S/C29H44N2O4.C2H6O/c1-17(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;1-2-3/h9-10,12-13,17-18,20-25,27,32-34H,4-8,11,14-16H2,1-3H3,(H,30,31,35);3H,2H2,1H3/t17-,18+,20-,21-,22+,23+,24-,25+,27+,28?,29-;/m1./s1 |
| InChIKey | MTXVQEUTCSIDQV-FGBJYSGMSA-N |
| Mol Weight | 530.8 g/mol |
| Molecular Formula | C31H50N2O5 |
| Exact Mass | 530.371973 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GicrjtVnqSu |
|---|---|
| Name | 3-ALPHA,7-ALPHA,12-ALPHA-TRIHYDROXY-5-BETA-CHOLAN-24-OIC-N-(PYRIDIN-4-YL)-AMIDE-ETHANOL-SOLVATE |
| Compound Number | 2D |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H50N2O5 |
| InChI | InChI=1S/C29H44N2O4.C2H6O/c1-17(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;1-2-3/h9-10,12-13,17-18,20-25,27,32-34H,4-8,11,14-16H2,1-3H3,(H,30,31,35);3H,2H2,1H3/t17-,18+,20-,21-,22+,23+,24-,25+,27+,28?,29-;/m1./s1 |
| InChIKey | MTXVQEUTCSIDQV-FGBJYSGMSA-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 | 530.748 g/mol |
| Sample ID | 70694 |
| Solvent | SOLID-STATE |