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Year of first isolation: |
1997 |
| Formula: | C28H44O9 |
| Molecular weight: | 524 |
| 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@@H](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)C » 
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](CC[C@](C(=O)OC)(C)O)O)O)O)C)C »
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](CC[C@@](C(=O)OC)(C)O)O)O)O)C)C »
| | IUPAC Name | methyl (5R,6R)-2,5,6-trihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-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 ] | JOLKVOVVLSTPTC-DSDITLTGSA-N | | InChI | InChI=1S/C28H44O9/c1-24-14-20(31)19(30)13-17(24)18(29)12-16-15(24)6-9-25(2)21(7-11-28(16,25)36)27(4,35)22(32)8-10-26(3,34)23(33)37-5/h12,15,17,19-22,30-32,34-36H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26?,27+,28+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 460 (M+-2H2O-CO) (7.1), 458 (4), 442 (71), 429 (22), 427 (34), 425 (28), 424 (28), 411 (22), 409 (22), 391 (20), 363 (75), 345 (82), 344 (69), 328 (84), 327 (85), 301 (42), 300 (100), 285 (42), 267 (47), 159 (85), 143 (88), 141 (99), 123 (85), 114 (95), 105 (88) | | 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 | 6.24 | | 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 | 1.07 | | 21-Me | 1.59 | | 22-H | 3.88 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | ? | | 27-Me | 1.49 | | COO-Me | 3.88 |
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| M.P. | 179-182 °C ; | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3400 (OH), 1670 (7-ene-6-one), 1710, 1204, 1140 (C-O-C) | | UV (EtOH) λ max (log ε) | 245 (4.00) ; |
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Permanent link to this datasheet: CARTHAMOSTERONE B
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