| SpectraBase Compound ID | CJK3I86Xuav |
|---|---|
| InChI | InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1 |
| InChIKey | FOCICMJCJFCWOL-QWPQRIKISA-N |
| Mol Weight | 726.9 g/mol |
| Molecular Formula | C38H62O13 |
| Exact Mass | 726.419042 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | BXcy7F5aFTQ |
|---|---|
| Name | 6.alpha.-O-.beta.-D-xylopyranosyl-(1->3)-.beta.-D-quinovopyranosyl-(25S)-5.alpha.-spirostan-3.beta.,23.alpha.-ol |
| Appearance | White amorphous powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C38H62O13 |
| InChI | InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1 |
| InChIKey | FOCICMJCJFCWOL-QWPQRIKISA-N |
| Instrument Name | Thermofinnigan Polaris Q |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0305019 |
| Molecular Weight | 726.901 g/mol |
| Optical Rotation | [a]D25 = -60 (c = 0.2, Py) |
| SMILES | O[C@@]1([C@](O[C@]([C@@]([C@]1(O[C@]1(OC[C@@]([C@]([C@@]1(O)[H])(O)[H])(O)[H])[H])[H])(O)[H])(C)[H])(O[C@]1(C[C@@]2([C@@]([C@@]3([C@@]1(C[C@](CC3)(O)[H])[H])C)(CC[C@]1([C@]2(C[C@]2([C@@]1([C@@]([C@@]1(O2)OC[C@](C[C@@]1(O)[H])(C)[H])(C)[H])[H])[H])[H])C)[H])[H])[H])[H])[H] |
| SPLASH | splash10-001i-0910000000-6c4f61a2089bf7caac34 |
| Source of Spectrum | G4-67-941-4 |
| Thin-Layer Chromatography | Rf = 0.28 (CH3CN/H2O, 7:3) |
| Wiley ID | 1881811 |