| SpectraBase Compound ID | Gla5ckSEdbR |
|---|---|
| InChI | InChI=1S/2C29H44N2O3.2C7H8O/c2*1-18(4-9-27(34)31-20-11-14-30-15-12-20)23-7-8-24-22-6-5-19-16-21(32)10-13-28(19,2)25(22)17-26(33)29(23,24)3;2*1-8-7-5-3-2-4-6-7/h2*11-12,14-15,18-19,21-26,32-33H,4-10,13,16-17H2,1-3H3,(H,30,31,34);2*2-6H,1H3/t2*18-,19-,21-,22+,23-,24+,25+,26+,28?,29-;;/m11../s1 |
| InChIKey | OJDFCJVQQSEAPK-LFLQMTBXSA-N |
| Mol Weight | 1153.6 g/mol |
| Molecular Formula | C72H104N4O8 |
| Exact Mass | 1152.785416 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H0ZuvoeqWiG |
|---|---|
| Name | 3-ALPHA,12-ALPHA-DIHYDROXY-5-BETA-CHOLAN-24-OIC-N-(PYRIDIN-4-YL)-AMIDE-ANISOLE-SOLVATE |
| Compound Number | 1C |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C72H104N4O8 |
| InChI | InChI=1S/2C29H44N2O3.2C7H8O/c2*1-18(4-9-27(34)31-20-11-14-30-15-12-20)23-7-8-24-22-6-5-19-16-21(32)10-13-28(19,2)25(22)17-26(33)29(23,24)3;2*1-8-7-5-3-2-4-6-7/h2*11-12,14-15,18-19,21-26,32-33H,4-10,13,16-17H2,1-3H3,(H,30,31,34);2*2-6H,1H3/t2*18-,19-,21-,22+,23-,24+,25+,26+,28?,29-;;/m11../s1 |
| InChIKey | OJDFCJVQQSEAPK-LFLQMTBXSA-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 | 1153.640 g/mol |
| Sample ID | 70689 |
| Solvent | SOLID-STATE |