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Year of first isolation: |
2000 |
| Formula: | C34H48O7 |
| Molecular weight: | 568 |
| 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 | CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)OC(=O)C5=CC=CC=C5 | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)OC(=O)c1ccccc1)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)C » 
| | IUPAC Name | [(3S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate | | CAS-RN | | | PubChem CID | 11376527 | InChiKey
[ ChemIDPlus: search ] | YPJCFUQHVHIYDL-YBEYOQQVSA-N | | InChI | InChI=1S/C34H48O7/c1-30(2,38)15-14-28(36)33(5,39)27-13-18-34(40)24-20-26(35)25-19-22(41-29(37)21-9-7-6-8-10-21)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,36,38-40H,11-19H2,1-5H3/t22-,23?,25?,27-,28+,31+,32+,33-,34+/m0/s1 |
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| HR-MS | | | EI-MS m/z (relative intensity %) | 514 ([M - 3H2O]+, 410, 340, 386, 347, 338, 337, 329, 311, 303, 279, 256, 234, 233, 122, 105, 99, 83, 81, 77, 69 | | CI-MS (NH3) m/z | |
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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 | | | 02-He | | | 03-He | 5.22 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.12 | | 09-H | 3.40 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.12 | | 19-Me | 0.92 | | 21-Me | 1.50 | | 22-H | 3.80 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.25 | | 27-Me | 1.25 |
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| M.P. | 210-212 °C ; | | [α]D23 | +72.3 ? 2 ° (c 0.5; MeOH) | | IR (KBr) ν max (cm-1) | 3400-3440 (OH), 1665, 1733, 1290, 1610, 720 | | UV (EtOH) λ max (log ε) | - (-) ; |
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Permanent link to this datasheet: 2-DEOXY-20-HYDROXYECDYSONE-3-O-BENZOATE
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