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Year of first isolation: |
1995 |
| Formula: | C33H54O10 |
| Molecular weight: | 610 |
| Occurence in plants: |
Silene brahuica [Caryophyllaceae] »  ![Wikipedia: Silene brahuica [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C(CCC(C)(C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@H](C1)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | (3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 21768861 | InChiKey
[ ChemIDPlus: search ] | KIYBOATYEXVQQC-RQWKLHRJSA-N | | InChI | InChI=1S/C33H54O10/c1-17(23(35)9-10-30(2,3)40)19-8-13-33(41)21-15-24(36)22-14-18(6-11-31(22,4)20(21)7-12-32(19,33)5)42-29-28(39)27(38)26(37)25(16-34)43-29/h15,17-20,22-23,25-29,34-35,37-41H,6-14,16H2,1-5H3/t17-,18-,19+,20-,22+,23+,25+,26+,27-,28+,29+,31+,32+,33+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 592 (M+ - H20) (3), 574 (7), 556 (1.4), 476 (2), 448 (6), 446 (7), 430 (10), 412 (60), 395 (16), 394 (13), 379 (8), 343 (8), 314 (11), 311 (12), 285 (50), 284 (100), 269 (15), 163 (9), 145 (12), 143 (8), 99 (80), 81 (80), 69 (50). | | HR-MS | |
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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 | | | 28 | | | 29 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 03-He | | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.1(s) | | 09-H | 3.44 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.71 (s) | | 19-Me | 0.81 (s) | | 20-H | | | 21-Me | 1.28 (d) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.40 (s) | | 27-Me | 1.40 (s) | | H-1' | 4.98 (d) | | Other: | |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3380-3400 (OH), 1670 (cyclohexenone) | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: (5α)-SILENOSIDE E
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