| SpectraBase Compound ID | KIPGIDqAHwz |
|---|---|
| InChI | InChI=1S/C40H62O3S/c1-27-21-39-19-13-31-35(3,15-7-17-37(31,5)33(39)11-9-29(27)23-39)25-42-44(41)43-26-36(4)16-8-18-38(6)32(36)14-20-40-22-28(2)30(24-40)10-12-34(38)40/h29-34H,1-2,7-26H2,3-6H3/t29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-/m1/s1 |
| InChIKey | NDFVQWRLCJMCPH-KTFWZLLVSA-N |
| Mol Weight | 623.0 g/mol |
| Molecular Formula | C40H62O3S |
| Exact Mass | 622.441967 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5K4fy47VQ5V |
|---|---|
| Name | Dikaurenoic sulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 622.441967027 u |
| Formula | C40H62O3S |
| InChI | InChI=1S/C40H62O3S/c1-27-21-39-19-13-31-35(3,15-7-17-37(31,5)33(39)11-9-29(27)23-39)25-42-44(41)43-26-36(4)16-8-18-38(6)32(36)14-20-40-22-28(2)30(24-40)10-12-34(38)40/h29-34H,1-2,7-26H2,3-6H3/t29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-/m1/s1 |
| InChIKey | NDFVQWRLCJMCPH-KTFWZLLVSA-N |
| Molecular Weight | 622.993 g/mol |
| SMILES | [C@@]123[C@]([C@]4([C@@]([C@](COS(OC[C@]5([C@]6([C@]([C@@]7(CC[C@@]8(C[C@@]7(CC6)CC8=C)[H])[H])(CCC5)C)[H])C)=O)(CCC4)C)([H])CC3)C)(CC[C@](C2)(C(C1)=C)[H])[H] |