| SpectraBase Compound ID | KRocChCPpGP |
|---|---|
| InChI | InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1 |
| InChIKey | OJCFPYLTKWNLCE-CBUQHMQYSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C29H48O3 |
| Exact Mass | 444.360345 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | BSiIkQUU40e |
|---|---|
| Name | 4.alpha.-methyl-2.alpha.,3.beta.,21-trihydroxy-5.alpha.-ergost-7,24(28)-diene |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H48O3 |
| InChI | InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1 |
| InChIKey | OJCFPYLTKWNLCE-CBUQHMQYSA-N |
| Instrument Name | Finnigan Trace DSQ |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np2000914 |
| Molecular Weight | 444.700 g/mol |
| Optical Rotation | [a]D18 = -33.3 (c = 0.15, MeOH) |
| Reported Formula | C29H48O3 |
| SMILES | OC[C@@]([C@@]1([C@@]2([C@](C=3[C@@]([C@]4(C[C@]([C@@]([C@]([C@@]4(CC3)[H])(C)[H])(O)[H])(O)[H])C)(CC2)[H])(CC1)[H])C)[H])(CCC(=C)C(C)C)[H] |
| SPLASH | splash10-0udi-0009000000-93be6391e545f9647cb6 |
| Source of Spectrum | G4-74-1166-2 |
| Synonyms | Fruticoside A |
| Wiley ID | 1849115 |