![(3S,4S)-14-[(2S,3R,4R)-3-Benzyloxy-4-hydroxymethyl-1-(toluene-4-sulfonyl)-azetidin-2-yl]-3-methyl-tetradec-1-en-4-ol](/api/spectrum/EL3ca5O9irk/structure.png?h=300&w=458 "(3S,4S)-14-[(2S,3R,4R)-3-Benzyloxy-4-hydroxymethyl-1-(toluene-4-sulfonyl)-azetidin-2-yl]-3-methyl-tetradec-1-en-4-ol")
| SpectraBase Compound ID | 6VPKtUI2Df9 |
|---|---|
| InChI | InChI=1S/C33H49NO5S/c1-4-27(3)32(36)19-15-10-8-6-5-7-9-14-18-30-33(39-25-28-16-12-11-13-17-28)31(24-35)34(30)40(37,38)29-22-20-26(2)21-23-29/h4,11-13,16-17,20-23,27,30-33,35-36H,1,5-10,14-15,18-19,24-25H2,2-3H3/t27-,30-,31+,32-,33+/m0/s1 |
| InChIKey | LTFCWQBMQSKBMK-GLSNPSABSA-N |
| Mol Weight | 571.8 g/mol |
| Molecular Formula | C33H49NO5S |
| Exact Mass | 571.333145 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EL3ca5O9irk |
|---|---|
| Name | (3S,4S)-14-[(2S,3R,4R)-3-Benzyloxy-4-hydroxymethyl-1-(toluene-4-sulfonyl)-azetidin-2-yl]-3-methyl-tetradec-1-en-4-ol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 571.333144851 u |
| Formula | C33H49NO5S |
| InChI | InChI=1S/C33H49NO5S/c1-4-27(3)32(36)19-15-10-8-6-5-7-9-14-18-30-33(39-25-28-16-12-11-13-17-28)31(24-35)34(30)40(37,38)29-22-20-26(2)21-23-29/h4,11-13,16-17,20-23,27,30-33,35-36H,1,5-10,14-15,18-19,24-25H2,2-3H3/t27-,30-,31+,32-,33+/m0/s1 |
| InChIKey | LTFCWQBMQSKBMK-GLSNPSABSA-N |
| Molecular Weight | 571.817 g/mol |
| SMILES | C=1(S(N2[C@](CO)([C@@]([C@@]2(CCCCCCCCCC[C@@]([C@](C=C)(C)[H])(O)[H])[H])(OCC=2C=CC=CC2)[H])[H])(=O)=O)C=CC(=CC1)C |