| SpectraBase Compound ID | J13u55gD1Fc |
|---|---|
| InChI | InChI=1S/2C29H44N2O3/c2*1-18(4-7-26(34)31-20-10-14-30-15-11-20)22-5-6-23-27-24(9-13-29(22,23)3)28(2)12-8-21(32)16-19(28)17-25(27)33/h2*10-11,14-15,18-19,21-25,27,32-33H,4-9,12-13,16-17H2,1-3H3,(H,30,31,34)/t2*18-,19+,21-,22-,23+,24+,25-,27+,28?,29-/m11/s1 |
| InChIKey | WKGRVXIYLOQNFF-SSUBKTFDSA-N |
| Mol Weight | 937.4 g/mol |
| Molecular Formula | C58H88N4O6 |
| Exact Mass | 936.670387 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 19Fnzud5IV2 |
|---|---|
| Name | 3-ALPHA,7-ALPHA-DIHYDROXY-5-BETA-CHOLAN-24-OIC-N-(PYRIDIN-4-YL)-AMIDE-HYDRATE |
| Compound Number | 3B |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C58H88N4O6 |
| InChI | InChI=1S/2C29H44N2O3/c2*1-18(4-7-26(34)31-20-10-14-30-15-11-20)22-5-6-23-27-24(9-13-29(22,23)3)28(2)12-8-21(32)16-19(28)17-25(27)33/h2*10-11,14-15,18-19,21-25,27,32-33H,4-9,12-13,16-17H2,1-3H3,(H,30,31,34)/t2*18-,19+,21-,22-,23+,24+,25-,27+,28?,29-/m11/s1 |
| InChIKey | WKGRVXIYLOQNFF-SSUBKTFDSA-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 | 937.360 g/mol |
| Sample ID | 70698 |
| Solvent | SOLID-STATE |