| SpectraBase Compound ID | KV7TBCwloIj |
|---|---|
| InChI | InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 |
| InChIKey | UBWMSSICUOCSHT-BJHCZKLTSA-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 | 2dRkaLp2R7O |
|---|---|
| Name | Hookerianamide_J;(20-S)-20-(N,N-dimethylamino)-3-beta-(N-senecoylamino)-5-alpha-pregn-16-en-4-beta-ol |
| 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/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 |
| InChIKey | UBWMSSICUOCSHT-BJHCZKLTSA-N |
| Molecular Weight | 442.688 g/mol |
| SMILES | [C@@]1(NC(=O)C=C(C)C)(CC[C@]2([C@]([C@]1(O)[H])(CC[C@@]1([C@@]2(CC[C@@]2(C)[C@]1(CC=C2[C@](C)(N(C)C)[H])[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.882291 |