| SpectraBase Compound ID | 4UpyYprkpZz |
|---|---|
| InChI | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(53)58-48-46(54)44(34-52)57-49(47(48)55)56-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,52,54-55H,8-24,26-34H2,1-7H3/t36?,37-,39?,40-,41-,42?,43?,44-,46-,47-,48+,49-,50+,51-/m1/s1 |
| InChIKey | JXZKUDUFKQOKMA-UJJHXATISA-N |
| Mol Weight | 815.3 g/mol |
| Molecular Formula | C51H90O7 |
| Exact Mass | 814.668655 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LQ9XflI8mio |
|---|---|
| Name | 6'-(.beta.-sitosteryl-3-o-.beta.-glucopyranosidyl)hexadecanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 814.668655231 u |
| Formula | C51H90O7 |
| InChI | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(53)58-48-46(54)44(34-52)57-49(47(48)55)56-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,52,54-55H,8-24,26-34H2,1-7H3/t36?,37-,39?,40-,41-,42?,43?,44-,46-,47-,48+,49-,50+,51-/m1/s1 |
| InChIKey | JXZKUDUFKQOKMA-UJJHXATISA-N |
| Molecular Weight | 815.274 g/mol |
| SMILES | [C@@]1([C@]([C@](OC2CC3=CC[C@@]4(C5CC[C@@]([C@]5(CCC4[C@]3(CC2)C)C)(C(CC[C@](C(C)C)(CC)[H])C)[H])[H])(O[C@@]([C@]1(O)[H])(CO)[H])[H])(O)[H])(OC(=O)CCCCCCCCCCCCCCC)[H] |