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Year of first isolation: |
1987 |
| Formula: | C34H48O8 |
| Molecular weight: | 584 |
| Occurence in plants: |
Silene scabrifolia [Caryophyllaceae] »  ![Wikipedia: Silene scabrifolia [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)O)OC(=O)C5=CC=CC=C5)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)OC(=O)c1ccccc1)O)O)C)C » 
| | IUPAC Name | [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate | | CAS-RN | | | PubChem CID | 13889282 | InChiKey
[ ChemIDPlus: search ] | GHZYCHXISZLQFT-PJTODFGVSA-N | | InChI | InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)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/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21-,23+,25+,26-,27-,28+,31+,32+,33+,34+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 566 (M-18)+(0.1), 548 (0.2), 530 (0.3), 515 (0.2), 462 (0.7), 444 (1), 426 (6), 411 (2), 408 (6), 393 (2), 363 (2), 345 (6), 329 (2), 301 (8), 300 (9), 250 (7), 122 (benzoic acid) (44), 105 (100), 99 (22), 81 (23), 77 (50), 69 (24), 55 (24), |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.0-4.3 | | 03-He | 4.0-4.3 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.22 | | 09-Ha | 3.60 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.21 (s ) | | 19-Me | 1.10 (s ) | | 21-Me | 1.78 (s ) | | 22-H | 5.76 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.32 (s ) | | 27-Me | 1.32 (s ) |
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| M.P. | 262-264 °C | | [α]D20 | 45.8 ? 2 ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 3420-3470 (OH), 1660 (cyclohexenone), 1720, 1710, 1200 (benz | | UV (EtOH) λ max (log ε) | 234 (4.09) |
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Permanent link to this datasheet: (5α)-20-HYDROXYECDYSONE 22-BENZOATE
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