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Year of first isolation: |
2022 |
| Formula: | C28H44O8 |
| Molecular weight: | 508 |
| Occurence in plants: |
Achyranthes bidentata [Amaranthaceae] »  ![Wikipedia: Achyranthes bidentata [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@H]4[C@@](CO)(O)[C@H](O)CC[C@]([H])(C)COC([H])=O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,5R,6S)-5,6,7-trihydroxy-2-methyl-6-((2S,3R,5R,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)heptyl formate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | MUXGBYVZCREGKS-BKJXEUGISA-N | | InChI | InChI=1S/C28H44O9/c1-16(13-37-15-30)4-5-24(34)27(35,14-29)23-7-9-28(36)18-10-20(31)19-11-21(32)22(33)12-25(19,2)17(18)6-8-26(23,28)3/h10,15-17,19,21-24,29,32-36H,4-9,11-14H2,1-3H3/t16-,17?,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HRESIMS (negative ion mode) m/z | |
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| CD3OD | | 01 | 38.4 | | 02 | 68.5 | | 03 | 68.4 | | 04 | 32.8 | | 05 | 51.8 | | 06 | 203.0 | | 07 | 122.1 | | 08 | 166.4 | | 09 | 34.8 | | 10 | 39.1 | | 11 | 21.5 | | 12 | 32.2 | | 13 | 48.5 | | 14 | 84.6 | | 15 | 32.4 | | 16 | 22.0 | | 17 | 50.4 | | 18 | 18.3 | | 19 | 24.8 | | 20 | 77.1 | | 21 | 21.8 | | 22 | 77.3 | | 23 | 30.2 | | 24 | 32.1 | | 25 | 33.2 | | 26 | 68.9 | | 27 | 17.7 | | 28 | 162.1 |
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| CD3OD | | 01-Ha | 1.94 (m) | | 01-Hb | 2.07 (m) | | 02-Ha | 4.20 (m) | | 03-He | 4.25 (m) | | 04-Ha | 1.80 (m) | | 04-Hb | 1.80 (m) | | 05-H | 3.04 (dd, 3.8, 13.2) | | 07-H | 6.28 (d, 2.1) | | 09-H | 3.62 (m) | | 11-Ha | 1.94 (m) | | 11-Hb | 1.80 (m) | | 12-Ha | 2.63 (dt, 4.0, 13.0) | | 12-Hb | 2.07 (m) | | 15-Ha | 2.17 (m) | | 15-Hb | 2.07 (m) | | 16-Ha | 2.48 (m) | | 16-Hb | 1.94 (m) | | 17-H | 2.94 (t,9.2) | | 18-Me | 1.25 (s) | | 19-Me | 1.10 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.82 (d, 10.5) | | 23-Ha | 1.80 (m) | | 23-Hb | 1.53 (m) | | 24-Ha | 1.94 (m) | | 24-Hb | 1.36 (m) | | 25-H | 1.80 (m) | | 26-Ha | 4.13 (dd, 4.5, 10.8) | | 26-Hb | 3.99 (dd, 6.6, 10.8) | | 27-Me | 0.86 (d, 6.7) | | 28-H | 8.29 (s) |
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| M.P. | — °C ; | | [α]D20 | (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | nm (-) ; |
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Permanent link to this datasheet: ACHYRANTHESTERONE D
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