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Year of first isolation: |
2022 |
| Formula: | C27H44O8 |
| Molecular weight: | 496 |
| 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)CO)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2S,3R,6S)-1,2,3,7-tetrahydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | GIENGDBLKLQHNF-SBPPSSDTSA-N | | InChI | InChI=1S/C27H44O8/c1-15(13-28)4-5-23(33)26(34,14-29)22-7-9-27(35)17-10-19(30)18-11-20(31)21(32)12-24(18,2)16(17)6-8-25(22,27)3/h10,15-16,18,20-23,28-29,31-35H,4-9,11-14H2,1-3H3/t15-,16?,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 | | | HRESIMS (negative ion mode) m/z | |
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| CD3OD | | 01 | 37.4 | | 02 | 68.7 | | 03 | 68.5 | | 04 | 32.9 | | 05 | 51.8 | | 06 | 206.4 | | 07 | 122.3 | | 08 | 167.8 | | 09 | 35.1 | | 10 | 39.3 | | 11 | 31.5 | | 12 | 31.8 | | 13 | 48.3 | | 14 | 85.3 | | 15 | 31.6 | | 16 | 21.6 | | 17 | 48.2 | | 18 | 18.0 | | 19 | 24.4 | | 20 | 78.6 | | 21 | 67.1 | | 22 | 79.1 | | 23 | 30.5 | | 24 | 32.3 | | 25 | 37.0 | | 26 | 68.2 | | 27 | 17.5 |
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| CD3OD | | 01-Ha | 1.46 (m) | | 01-Hb | 1.81 (m) | | 02-Ha | 3.81 (m) | | 03-He | 3.98 (m) | | 04-Ha | 1.81 (m) | | 04-Hb | 1.81 (m) | | 05-H | 2.42 (m) | | 07-H | 5.84 (d, 2.5) | | 09-H | 3.17 (m) | | 11-Ha | 1.73 (m) | | 11-Hb | 1.81 (m) | | 12-Ha | 2.10 (m) | | 12-Hb | 1.81 (m) | | 15-Ha | 2.00 (m) | | 15-Hb | 1.73 (m) | | 16-Ha | 2.10 (M) | | 16-Hb | 1.73 (M) | | 17-H | 2.42 (M) | | 18-Me | 0.93 (S) | | 19-Me | 0.99 (S) | | 21-H | 3.81 (M) | | 22-H | 3.47 (D, 11.0) | | 23-Ha | 1.81 (m) | | 23-Hb | 1.46 (m) | | 24-Ha | 1.81 (m) | | 24-Hb | 1.16 (m) | | 25-H | 1.64 (m) | | 26-Ha | 3.51 (dd, 11.0, 6.0) | | 26-Hb | 3.39 (m) | | 27-Me | 0.98 (d, 7.5) |
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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 C
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