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Year of first isolation: |
2002 |
| Formula: | C29H46O7 |
| Molecular weight: | 506 |
| Occurence in plants: |
Silene wallichiana [Caryophyllaceae] »  ![Wikipedia: Silene wallichiana [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)OC(=O)C)O)O)O)C)C » 
| | IUPAC Name | [(5R,6S)-6-[(3S,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-2-methylheptan-2-yl] acetate | | CAS-RN | | | PubChem CID | 11341130 | InChiKey
[ ChemIDPlus: search ] | MLCUQSJBDUTEKH-DGRQGILPSA-N | | InChI | InChI=1S/C29H46O7/c1-17(30)36-25(2,3)11-10-24(33)28(6,34)23-9-14-29(35)20-16-22(32)21-15-18(31)7-12-26(21,4)19(20)8-13-27(23,29)5/h16,18-19,21,23-24,31,33-35H,7-15H2,1-6H3/t18-,19?,21?,23-,24+,26+,27+,28-,29+/m0/s1 |
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| HR-MS | | | EI-MS m/z (relative intensity %) | 410 (M - AcOH - 2H2O), 395, 392; 377, 336, 332, 331, 318, 287, 286 285, 284, 237, 185, 144, 143, 99, 81, 69 | | CI-MS (NH3) m/z | |
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| C5D5N | | 01 | 29.19 | | 02 | 29.51 | | 03 | 64.18 | | 04 | 32.40 | | 05 | 51.85 | | 06 | 203.41 | | 07 | 121.63 | | 08 | 166.42 | | 09 | 33.32 | | 10 | 37.09 | | 11 | 21.61 | | 12 | 31.67 | | 13 | 46.73 | | 14 | 84.43 | | 15 | 32.01 | | 16 | 21.70 | | 17 | 50.29 | | 18 | 17.97 | | 19 | 24.47 | | 20 | 76.91 | | 21 | 22.33 | | 22 | 77.53 | | 23 | 27.00 | | 24 | 39.42 | | 25 | 82.44 | | 26 | 26.21 | | 27 | 26.38 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-He | 4.15 m) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.20 (s) | | 09-H | 3.56 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.27 (s) | | 19-Me | 1.08 (s) | | 21-Me | | | 22-H | 3.85 (m) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.44 (s) | | 27-Me | 1.51 (s) |
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| M.P. | - °C ; | | [α]D20 | ? ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3378 (OH), 1640 (cyclohexenone), 1721, 1255 | | UV (EtOH) λ max (log ε) | - (-) ; |
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Permanent link to this datasheet: 2-DEOXY-20-HYDROXYECDYSONE 25-ACETATE
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