| SpectraBase Compound ID | JCvF6aadGAw |
|---|---|
| InChI | InChI=1S/C24H36O4/c1-15(12-23(27)28-4)20-9-10-21-17(6-5-11-24(20,21)3)7-8-18-13-19(25)14-22(26)16(18)2/h7-8,15,19-22,25-26H,2,5-6,9-14H2,1,3-4H3/b17-7+,18-8-/t15-,19-,20-,21+,22+,24-/m1/s1 |
| InChIKey | CQPJQSKKAKKBPF-JIOPYBTOSA-N |
| Mol Weight | 388.5 g/mol |
| Molecular Formula | C24H36O4 |
| Exact Mass | 388.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1yk8lGoord8 |
|---|---|
| Name | Methyl 1.alpha.,3.beta.-dihydroxy-24-nor-9,10-seco-5,7,10(19)-cholatrien-23-oate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.261359635 u |
| Formula | C24H36O4 |
| InChI | InChI=1S/C24H36O4/c1-15(12-23(27)28-4)20-9-10-21-17(6-5-11-24(20,21)3)7-8-18-13-19(25)14-22(26)16(18)2/h7-8,15,19-22,25-26H,2,5-6,9-14H2,1,3-4H3/b17-7+,18-8-/t15-,19-,20-,21+,22+,24-/m1/s1 |
| InChIKey | CQPJQSKKAKKBPF-JIOPYBTOSA-N |
| Molecular Weight | 388.548 g/mol |
| SMILES | [C@]12([C@](\C(=C\C=C/3C([C@@](O)(C[C@@](C3)(O)[H])[H])=C)CCC1)(CC[C@@]2([C@@](CC(=O)OC)(C)[H])[H])[H])C |