![2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer](/api/spectrum/4zvUXHgLm2B/structure.png?h=300&w=458 "2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer")
| SpectraBase Compound ID | 2gvO8Y8xsdF |
|---|---|
| InChI | InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28?,29?,31+,32-,33+,34+,36-,37+/m1/s1 |
| InChIKey | MPKGOFCJSBJMSN-MYEODQBKSA-N |
| Mol Weight | 630.9 g/mol |
| Molecular Formula | C37H58O6S |
| Exact Mass | 630.395411 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4zvUXHgLm2B |
|---|---|
| Name | 2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 630.395410756 u |
| Formula | C37H58O6S |
| InChI | InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28?,29?,31+,32-,33+,34+,36-,37+/m1/s1 |
| InChIKey | MPKGOFCJSBJMSN-MYEODQBKSA-N |
| Molecular Weight | 630.925 g/mol |
| SMILES | C(S(=O)(=O)C1=CC=CC=C1)[C@@]1(OO[C@@](C[C@@]2([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)OC)[H])[H])C)(C1)[H])[H] |