![21-[2-Thiophosphatoethyl]aminomethyl-3-.beta.-hydroxy-pregn-5-en-20-one](/api/spectrum/KCBfsyiApTj/structure.png?h=300&w=458 "21-[2-Thiophosphatoethyl]aminomethyl-3-.beta.-hydroxy-pregn-5-en-20-one")
| SpectraBase Compound ID | 39NqAMeHZz8 |
|---|---|
| InChI | InChI=1S/C24H40NO5PS/c1-23-10-7-17(26)15-16(23)3-4-18-19-5-6-21(24(19,2)11-8-20(18)23)22(27)9-12-25-13-14-32-31(28,29)30/h3,17-21,25-26H,4-15H2,1-2H3,(H2,28,29,30) |
| InChIKey | JVQKXISDOVSXTK-UHFFFAOYSA-N |
| Mol Weight | 485.6 g/mol |
| Molecular Formula | C24H40NO5PS |
| Exact Mass | 485.236482 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KCBfsyiApTj |
|---|---|
| Name | 21-[2-Thiophosphatoethyl]aminomethyl-3-.beta.-hydroxy-pregn-5-en-20-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 485.236481559 u |
| Formula | C24H40NO5PS |
| InChI | InChI=1S/C24H40NO5PS/c1-23-10-7-17(26)15-16(23)3-4-18-19-5-6-21(24(19,2)11-8-20(18)23)22(27)9-12-25-13-14-32-31(28,29)30/h3,17-21,25-26H,4-15H2,1-2H3,(H2,28,29,30) |
| InChIKey | JVQKXISDOVSXTK-UHFFFAOYSA-N |
| Molecular Weight | 485.620 g/mol |
| SMILES | C1CC(C(CCNCCSP(O)(=O)O)=O)C2(C1C1C(C3(C(=CC1)CC(O)CC3)C)CC2)C |