| SpectraBase Compound ID | 2ulzJLXSQye |
|---|---|
| InChI | InChI=1S/C29H49NO5/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21(16-27(33)34)29(6,17-26(32)30-35-20(4)31)25(22)14-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3,(H,30,32)(H,33,34)/t19-,21+,22?,23-,24?,25?,28-,29+/m1/s1 |
| InChIKey | ICAJZNKQNSPKII-NXEQQTFTSA-N |
| Mol Weight | 491.7 g/mol |
| Molecular Formula | C29H49NO5 |
| Exact Mass | 491.361074 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 293KuSQELeL |
|---|---|
| Name | N-Acetoxy-2,3-seco-5.alpha.-cholestane-2,3-dioic acid - 2-amide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 491.361073677 u |
| Formula | C29H49NO5 |
| InChI | InChI=1S/C29H49NO5/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21(16-27(33)34)29(6,17-26(32)30-35-20(4)31)25(22)14-15-28(23,24)5/h18-19,21-25H,7-17H2,1-6H3,(H,30,32)(H,33,34)/t19-,21+,22?,23-,24?,25?,28-,29+/m1/s1 |
| InChIKey | ICAJZNKQNSPKII-NXEQQTFTSA-N |
| Molecular Weight | 491.713 g/mol |
| SMILES | [C@@]12(C(C3CC[C@]([C@@](C3CC2)(CC(NOC(=O)C)=O)C)(CC(=O)O)[H])CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |