| SpectraBase Compound ID | 1EhEpEKeSMN |
|---|---|
| InChI | InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22+,23+,24-,25-,26-,28+,29+/m0/s1 |
| InChIKey | HJIKODJJEORHMZ-PPQQIYORSA-N |
| Mol Weight | 494.7 g/mol |
| Molecular Formula | C29H50O6 |
| Exact Mass | 494.360739 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JGOLp6eq2nx |
|---|---|
| Name | (22S,23S)-2.beta.,3.beta.,22,23-Tetrahydroxy-6,7-seco-5.alpha.-stigmastan-6,7-lactone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 494.360739324 u |
| Formula | C29H50O6 |
| InChI | InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18?,19+,20?,21?,22+,23+,24-,25-,26-,28+,29+/m0/s1 |
| InChIKey | HJIKODJJEORHMZ-PPQQIYORSA-N |
| Molecular Weight | 494.713 g/mol |
| SMILES | [C@]12([C@@](C(OCC3C4CC[C@@]([C@]4(CCC23)C)([C@@]([C@@]([C@]([C@](C(C)C)(CC)[H])(O)[H])(O)[H])(C)[H])[H])=O)(C[C@]([C@](C1)(O)[H])(O)[H])[H])C |