| SpectraBase Compound ID | 38xGrAbCm6q |
|---|---|
| InChI | InChI=1S/C39H54O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-14,23,27,30,32,40-41H,15-22,24H2,1-8H3/t27-,30-,32-,36+,37-,38+,39+/m0/s1 |
| InChIKey | AOZDPCOPAMZROC-NRYDRBOKSA-N |
| Mol Weight | 586.9 g/mol |
| Molecular Formula | C39H54O4 |
| Exact Mass | 586.40221 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 41tyTLCPz6 |
|---|---|
| Name | 9(11),12-oleanadien-3beta-caffeate |
| Alternate Name(s) | (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicen-3-yl 3-(3,4-dihydroxyphenyl)acrylate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H54O4 |
| InChI | InChI=1S/C39H54O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-14,23,27,30,32,40-41H,15-22,24H2,1-8H3/t27-,30-,32-,36+,37-,38+,39+/m0/s1 |
| InChIKey | AOZDPCOPAMZROC-NRYDRBOKSA-N |
| Literature Reference DOI | 10.1002/jccs.200200068 |
| Molecular Weight | 586.857 g/mol |
| SMILES | Oc1cc(ccc1O)C=CC(O[C@]1(CC[C@]2([C@](C1(C)C)(CC[C@@]1(C2=CC=C2[C@]1(CC[C@@]1([C@]2(CC(CC1)(C)C)[H])C)C)C)[H])C)[H])=O |
| SPLASH | splash10-0a4j-9410130000-119a68f6f59fb9b100a2 |
| Source of Spectrum | QA-49-435-5 |
| Wiley ID | 1795656 |