| SpectraBase Compound ID | 1bUs4sbn6dm |
|---|---|
| InChI | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8-9,18,20-25,31H,10-16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 |
| InChIKey | VHUUFOJKTGMUTC-SYDZCELUSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C28H46N2O2 |
| Exact Mass | 442.355929 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B9b1I1NpfE9 |
|---|---|
| Name | Salignarine-B;(20S)-2-beta-hydroxy-20-(dimethylamino)-3-beta-(tigloylamino)-pregn-5-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.355928727 u |
| Formula | C28H46N2O2 |
| InChI | InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8-9,18,20-25,31H,10-16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 |
| InChIKey | VHUUFOJKTGMUTC-SYDZCELUSA-N |
| Molecular Weight | 442.688 g/mol |
| SMILES | [C@@]1(O)(C[C@]2(C(C[C@]1(NC(=O)\C(C)=C\C)[H])=CC[C@@]1([C@@]2(CC[C@@]2(C)[C@]1(CC[C@@]2([C@](C)(N(C)C)[H])[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.921763 |