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Year of first isolation: |
1997 |
| Formula: | C28H44O10 |
| Molecular weight: | 540 |
| Occurence in plants: |
Rhaponticum carthamoides [Asteraceae] »  ![Wikipedia: Rhaponticum carthamoides [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](O)(C)[C@@H](CCC(C(=O)OC)(C)O)O)O)C)O)C » 
C1[C@]2([C@@](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](CC[C@@](C(=O)OC)(C)O)O)O)O)C)O)C »
C1[C@]2([C@@](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](CC[C@](C(=O)OC)(C)O)O)O)O)C)O)C »
| | IUPAC Name | methyl (5R,6R)-2,5,6-trihydroxy-2-methyl-6-((2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | HJFRJOLPKVDZSE-OSJKHWKRSA-N | | InChI | InChI=1S/C28H44O10/c1-23-9-6-15-16(12-21(32)28(37)14-18(30)17(29)13-24(15,28)2)27(23,36)11-7-19(23)26(4,35)20(31)8-10-25(3,34)22(33)38-5/h12,15,17-20,29-31,34-37H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25?,26+,27+,28+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 494 (0.2), 478 (0.2), 477 (0.6), 459 (40), 446 (1), 441 (1), 425 (11), 422 (11), 409 (13), 379 (37), 361 (60), 343 (60), 326 (100), 325 (80), 317 (37), 316 (60), 99 (82), 81 (60). | | 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 | |
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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 | 6.26 | | 09-H | 3.58 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.20 | | 19-Me | 1.15 | | 21-Me | 1.59 | | 22-H | 3.88 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | ? | | 27-Me | 1.49 | | COO-Me | 3.75 |
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| M.P. | 170-172 °C ; | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3405 (OH), 1674 (7-ene-6-one), 1710, 1202, 1138 (C-O-C) | | UV (EtOH) λ max (log ε) | 245 (4.01) ; |
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Permanent link to this datasheet: CARTHAMOSTERONE A
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