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Year of first isolation: |
2022 |
| Formula: | C33H54O8 |
| Molecular weight: | 578 |
| Occurence in plants: |
Cyathula officinalis [Asteraceae] »  ![Wikipedia: Cyathula officinalis [Asteraceae]](/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@]4([H])[C@](C)([C@H]5C[C@@H](CC)[C@@H](CO)[C@@H](OCCCC)O5)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((R)-1-((2R,4R,5S,6S)-6-butoxy-4-ethyl-5-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-1-hydroxyethyl)-2,3,14-trihydroxy-10,13-dimethyl-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 ] | LLNNORAXLYAWHE-MCQWVERUSA-N | | InChI | InChI=1S/C33H54O8/c1-6-8-13-40-29-20(18-34)19(7-2)14-28(41-29)32(5,38)27-10-12-33(39)22-15-24(35)23-16-25(36)26(37)17-30(23,3)21(22)9-11-31(27,33)4/h15,19-21,23,25-29,34,36-39H,6-14,16-18H2,1-5H3/t19-,20-,21?,23+,25-,26+,27+,28-,29+,30-,31-,32-,33-/m1/s1 |
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| HR-ESI-MS (positive) | 579.3894 [M+H]+ calculated for C33H55O8 579.3897 |
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| C5D5N | | 01 | 37.8 | | 02 | 67.9 30 | | 03 | 67.9 31 | | 04 | 32.3 32 | | 05 | 51.2 33 | | 06 | 203.3 | | 07 | 121.6 | | 08 | 165.8 | | 09 | 34.2 | | 10 | 38.6 | | 11 | 20.9 | | 12 | 31.7 | | 13 | 47.6 | | 14 | 84.0 | | 15 | 30.5 | | 16 | 21.5 | | 17 | 49.9 | | 18 | 17.8 | | 19 | 24.3 | | 20 | 75.9 | | 21 | 22.3 | | 22 | 80.4 | | 23 | 29.8 | | 24 | 35.2 | | 25 | 47.7 | | 26 | 103.5 | | 27 | 57.9 | | 28 | 25.3 | | 29 | 10.2 | | 30 | 68.6 | | 31 | 32.1 | | 32 | 19.4 | | 33 | 13.8 |
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| C5D5N | | 01-Ha | 1.87 (overlapped) | | 01-He | 2.09 (overlapped) | | 02-Ha | 4.08 (dt, 11.7, 6.7, 3.6) | | 03-He | 4.16 (d, 1.7) | | 04-Ha | 1.73 (m) | | 04-He | 1.98 (dt, 13.8, 7.0, 3.4) | | 05-H | 2.96 (m) | | 07-H | 6.20 (d, 2.1) | | 09-H | 3.54 (m) | | 11-Ha | 1.86 (overlapped) | | 11-He | 1.68 (m) | | 12-Ha | 1.92 (dd, 12.2, 2.9) | | 12-He | 2.56 (m) | | 15-Ha | 1.88 (m) | | 15-Hb | 1.84 (m) | | 16-Ha | 2.32 (m) | | 16-Hb | 2.03 (m) | | 17-H | 2.95 (m) | | 18-Me | 1.07 (s) | | 19-Me | 1.03 (s) | | 21-Me | 1.49 (s) | | 22-H | 3.61 (d, 11.4) | | 23-Ha | 1.68 (overlapped) | | 23-Hb | 1.27 (m) | | 24-H | 1.54 (m) | | 25-H | 1.42 (dd, 11.0, 8.7) | | 26-H | 4.89 (d, 8.5) | | 27-CH2OH | 4.22 (d, 10.1); 3.98 (dd, 10.9, 3.0) | | 28-H | 1.65 (dt, 10.6, 6.8, 3.5); 1.26 (m) | | 29-Me | 0.71 (t, 7.4) | | 30-H | 4.03 (m), 3.52 (dd, 6.8, 2.6); | | 31-H | 1.96 (m), 1.50 (m) | | 32-H | 168 (m), 1.27 (m) | | 33-Me | 0.74 (t, 7.3) |
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| M.P. | | | [α]D25 | - 22.5 ° (c 0.02 ; MeOH) | | IR (KBr) ν max (cm-1) | 3427, 2959, 2934, 2875, 1654, 1461, 1383, 1320, 1073, 1052, 879 | | UV (MeOH) λ max (log ε) | 245 (—) ; |
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Permanent link to this datasheet: CYATHSTERONE B
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