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Year of first isolation: |
2009 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
Klaseopsis chinensis [Compositae] »  ![Wikipedia: Klaseopsis chinensis [Compositae]](/images/wikipedia.png)
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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)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(=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-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 11730260 | InChiKey
[ ChemIDPlus: search ] | WIBVTMSKFSKIMO-JJJZTNILSA-N | | InChI | InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,16,18,20-23,29-33H,1,6-11,13-14H2,2-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | ESI-MS (negative mode) m/z | 461 [M-H]-, 521 [M+CH3COO]-, 559 [M+HSO4]- |
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| C5D5N | | 01 | 38.27 | | 02 | 68.39* | | 03 | 68.33* | | 04 | 32.72 | | 05 | 51.67 | | 06 | 203.70 | | 07 | 121.96 | | 08 | 166.31 | | 09 | 34.72 | | 10 | 38.94 | | 11 | 21.88 | | 12 | 32.28 | | 13 | 48.37 | | 14 | 84.44 | | 15 | 32.03 | | 16 | 21.39 | | 17 | 50.30 | | 18 | 18.13 | | 19 | 24.72 | | 20 | 76.95 | | 21 | 21.68 | | 22 | 76.31 | | 23 | 30.88 | | 24 | 36.08 | | 25 | 146.49 | | 26 | 110.59 | | 27 | 22.87 |
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| C5D5N | | 01-Ha | 2.165 (m) | | 01-He | 1.923 (m) | | 02-Ha | 4.175 (br, d, 10.4) | | 03-He | 4.228 (br, s) | | 04-Ha | | | 04-He | | | 05-H | 3.011 (dd, 3.6, 12.2) | | 07-H | 6.257 (d, 2.4) | | 09-H | 3.597 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.924 (br, t, 9.0) | | 18-Me | 1.221 (s) | | 19-Me | 1.075 (s) | | 21-Me | 1.575 (s) | | 22-H | 3.840 (br, d, 10) | | 23-Ha | | | 23-Hb | | | 24-Ha | 2.277 (m) | | 24-Hb | 2.568 (m) | | 26-Ha | 4.754 (br, s) | | 26-Hb | 4.791 (br, s) | | 27-Me | 1.676 (s) | | [OH] | 4.791 (s), 5.930 (s), 6.032 (2H, br, s), 6.302 (s) |
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| M.P. | °C ; | | [α]D25 | +45 ° (c 0.006; MeOH) | | IR (KBr) ν max (cm-1) | 3377, 2945, 1646, 1445, 1380, 1356, 1062, 892, 875, 685, 616 | | UV (EtOH) λ max (log ε) | 240.8 () ; |
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Permanent link to this datasheet: 25,26-DIDEHYDROPONASTERONE A
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