| SpectraBase Compound ID | 2FY8dcdbYB0 |
|---|---|
| InChI | InChI=1S/C37H52O6/c1-32(2)26-13-14-36(6)28(37(26,7)30(41)27(39)29(32)40)25(38)19-23-24-20-34(4,16-15-33(24,3)17-18-35(23,36)5)31(42)43-21-22-11-9-8-10-12-22/h8-12,19,24,26-30,39-41H,13-18,20-21H2,1-7H3/t24-,26-,27+,28-,29+,30-,33+,34-,35+,36+,37-/m0/s1 |
| InChIKey | KERGGJQCDCPIFR-NHADMULVSA-N |
| Mol Weight | 592.8 g/mol |
| Molecular Formula | C37H52O6 |
| Exact Mass | 592.376389 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IOk8DC9COeu |
|---|---|
| Name | Benzyl 1.alpha.,2.beta.,3.alpha.-trihydroxy-11-oxo-18.beta.-olean-12-en-30-oate |
| Appearance | Colorless monoclinic crystal |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H52O6 |
| InChI | InChI=1S/C37H52O6/c1-32(2)26-13-14-36(6)28(37(26,7)30(41)27(39)29(32)40)25(38)19-23-24-20-34(4,16-15-33(24,3)17-18-35(23,36)5)31(42)43-21-22-11-9-8-10-12-22/h8-12,19,24,26-30,39-41H,13-18,20-21H2,1-7H3/t24-,26-,27+,28-,29+,30-,33+,34-,35+,36+,37-/m0/s1 |
| InChIKey | KERGGJQCDCPIFR-NHADMULVSA-N |
| Instrument Name | HP1100 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/acs.jnatprod.5b00641 |
| Molecular Weight | 592.817 g/mol |
| Optical Rotation | [a]D30 = +185.6 (c = 0.37, CHCl3) |
| SMILES | O[C@]1(C([C@]2([C@]([C@]([C@@]1(O)[H])(O)[H])([C@@]1([C@@](CC2)([C@]2(C(=CC1=O)[C@]1([C@@](CC2)(CC[C@@](C1)(C(=O)OCc1ccccc1)C)C)[H])C)C)[H])C)[H])(C)C)[H] |
| SPLASH | splash10-0006-7224490000-743e148aa36a3b0f6346 |
| Source of Spectrum | G4-79-729-17 |
| Wiley ID | 1849270 |