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Year of first isolation: |
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| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Pteridium aquilinum var. latiusculum [Dennstaedtiaceae] »  ![Wikipedia: Pteridium aquilinum var. latiusculum [Dennstaedtiaceae]](/images/wikipedia.png)
Lygodium japonicum [Lygodiaceae] »
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| Occurence in animals: |
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| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)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@](C)([C@@H](CCC(C)C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-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 | 20117-33-3 | | PubChem CID | 12314455 | InChiKey
[ ChemIDPlus: search ] | CNAKQRUFJWYXIC-PPOCGGKUSA-N | | InChI | InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 626 (M)+ | | HR-MS | |
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| C5D5N | | 01 | 38.7 | | 02 | 67.5 | | 03 | 76.8 | | 04 | 30.3 | | 05 | 51.4 | | 06 | 203.1 | | 07 | 121.7 | | 08 | 166.4 | | 09 | 34.3 | | 10 | 39.0 | | 11 | 21.1 | | 12 | 32.0 | | 13 | 48.1 | | 14 | 84.2 | | 15 | 31.8 | | 16 | 21.5 | | 17 | 50.1 | | 18 | 17.9 | | 19 | 24.1 | | 20 | 77.7 | | 21 | 21.6 | | 22 | 76.8 | | 23 | 28.2 | | 24 | 37.2 | | 25 | 30.6 | | 26 | 23.4 | | 27 | 22.4 | | glu-1 | 104.2 | | glu-2 | 74.7 | | glu-3 | 78.7 | | glu-4 | 71.6 | | glu-5 | 78.5 | | glu-6 | 62.6 |
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| C5D5N | | 01-H | 1.76 (m), 2.10 (m) | | 02-H | 4.10 (brd, 11.4) | | 03-H | 4.30 (overlap) | | 04-H | 1.73 (m), 2.20 (m) | | 05-H | 2.93 (m) | | 07-H | 6.23 (d, 1.8) | | 09-H | 3.55 (t, 8.4) | | 11-H | 1.65 (m), 1.83 (m) | | 12-H | 2.02 (m), 2.58 (dt, 4.2, 12.6) | | 15-H | 1.92 (m), 2.15 (m) | | 16-H | 2.08 (m), 2.44 (m) | | 17-H | 2.91 (m) | | 18-Me | 1.19 (s) | | 19-Me | 0.87 (s) | | 21-Me | 1.58 (s) | | 22-H | 3.81 (brd, 10.8) | | 23-H | 1.47 (m) | | 24-H | 1.40 (m), 1.70 (m) | | 25-H | 1.54 (m) | | 26-Me | 0.81 (d, 6.0) | | 27-Me | 0.82 (d, 6.0) | | H-1´ | 4.90 (d, 7.8) | | H-2´ | 4.03 (m) | | H-3´ | 4.20 (m) | | H-4´ | 4.18 (m) | | H-5´ | 3.93 (m) | | H-6´, 6´ | 4.32 (m), 4.53 (brd 10.2) |
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| M.P. | 278-279.5 °C | | [α]D20 | + 28.5 ° (pyridine) | | IR (KBr) ν max (cm-1) | 3430 (OH), 1650 (cyclohexenone) | | UV (EtOH) λ max (log ε) | 245 |
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Permanent link to this datasheet: PONASTEROSIDE A
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