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Year of first isolation: |
2022 |
| Formula: | C34H48O8 |
| Molecular weight: | 584 |
| Occurence in plants: |
Silene popovii [Caryophyllaceae] »  ![Wikipedia: Silene popovii [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)OC(=O)C5=CC=CC=C5)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@](C)([C@H](O)CCC(C)(OC(C5=CC=CC=C5)=O)C)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-yl benzoate | | CAS-RN | | | PubChem CID | 21769424 | InChiKey
[ ChemIDPlus: search ] | LAIDLHZDMDZGOL-WSZYVKLESA-N | | InChI | InChI=1S/C34H48O8/c1-30(2,42-29(39)20-9-7-6-8-10-20)14-13-28(38)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-38,40-41H,11-16,18-19H2,1-5H3/t21?,23-,25+,26-,27-,28+,31+,32+,33+,34+/m0/s1 |
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| HRESI-MS m/z | 584.5360, calculated 584.6348 for C34H48O8 |
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| CD3OD | | 01 | 37.37 | | 02 | 68.72 | | 03 | 68.53 | | 04 | 32.85 | | 05 | 51.80 | | 06 | 206.47 | | 07 | 122.15 | | 08 | 167.99 | | 09 | 35.08 | | 10 | 39.26 | | 11 | 21.62 | | 12 | 32.49 | | 13 | 48.56 | | 14 | 85.15 | | 15 | 31.82 | | 16 | 21.52 | | 17 | 50.58 | | 18 | 18.08 | | 19 | 24.41 | | 20 | 77.87 | | 21 | 24.41 | | 22 | 78.23 | | 23 | 27.17 | | 24 | 40.48 | | 25 | 84.38 | | 26 | 26.08 | | 27 | 26.64 | | [1]' | 133.11 | | [2]', [6]' | 130.35 | | [3]', [5]' | 129.50 | | [4]' | 133.81 | | [7]' | 167.36 |
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| CD3OD | | 01-Ha | 1.78 (m) | | 01-Hb | 1.42 (dd, 13.4, 12.2) | | 02-Ha | 3.82 (ddd, 12,0, 4.4, 3.0) | | 03-He | 3.94 (q, 3.0) | | 04-Ha | 1.67 (m) | | 04-Hb | 1.75 (m) | | 05-H | 2.35 (dd, 13.1, 4.4) | | 07-H | 5.79 (d, 2.5) | | 09-H | 3.13 (ddd, 11.6, 7.2, 2.7) | | 11-Ha | 1.71 (m) | | 11-Hb | 1.98 (m) | | 12-Ha | 1.85 (ddd, 13.2,5.0, 2.1) | | 12-Hb | 2.10 (td, 13.2? 5.0) | | 15-Ha | 1.57 (m) | | 15-Hb | 1.96 (m) | | 16-Ha | 1.70 (m) | | 16-Hb | 1.77 (m) | | 17-H | 2.34 (dd, 9.4, 8.2) | | 18-Me | 0.87 (s) | | 19-Me | 0.95 (s) | | 21-Me | 1.19 (s) | | 22-H | 3.37 (dd, 10.6, 1.8) | | 23-Ha | 1.37 (dddd 13.4, 11.9, 10.6, 4.8) | | 23-Hb | 1.73 (m) | | 24-Ha | 1.93 (m) | | 24-Hb | 2.16 (ddd, 13.7, 12.4, 4.8) | | 26-Me | 1.60 (s) | | 27-Me | 1.62 (s) | | [2]', [6]' | 7.95 (d; 8.0) | | [3]', [5]' | 7.45 (m) | | [4]' | 7.56 (m) |
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| M.P. | 220-221 °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | nm (-) ; |
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Permanent link to this datasheet: 20-HYDROXYECDYSONE 25-BENZOATE
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