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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]5CC[C@@H](CC)CO[C@@H]([C@H](CC)CO)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,7R)-7-ethyl-2-((R)-1-hydroxybutan-2-yl)-1,3-dioxocan-4-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 ] | WOQMCBHIIHXKJT-AJJPOHECSA-N | | InChI | InChI=1S/C33H54O8/c1-6-19-8-9-28(41-29(40-18-19)20(7-2)17-34)32(5,38)27-11-13-33(39)22-14-24(35)23-15-25(36)26(37)16-30(23,3)21(22)10-12-31(27,33)4/h14,19-21,23,25-29,34,36-39H,6-13,15-18H2,1-5H3/t19-,20-,21?,23+,25-,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1 |
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| HR-ESI-MS (positive) | 579.3896 [M+H]+ calculated for C33H55O8 579.3897 |
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| C5D5N | | 01 | 37.8 | | 02 | 67.9 29 | | 03 | 67.9 30 | | 04 | 32.3 31 | | 06 | 203.3 32 | | 07 | 121.6 33 | | 08 | 165.8 | | 09 | 34.2 | | 10 | 38.5 | | 11 | 20.9 | | 12 | 31.9 | | 13 | 47.9 | | 14 | 84.0 | | 15 | 31.6 | | 16 | 21.3 | | 17 | 49.9 | | 18 | 17.8 | | 19 | 24.3 | | 20 | 75.6 | | 21 | 22.2 | | 22 | 74.2 | | 23 | 31.0 | | 24 | 29.8 | | 25 | 33.0 | | 26 | 66.7 | | 27 | 25.6 | | 28 | 9.7 | | 29 | 100.0 | | 30 | 46.9 | | 31 | 61.0 | | 32 | 19.7 | | 33 | 13.9 |
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| C5D5N | | 01-Ha | 1.87 (overlapped) | | 01-He | 2.09 (dd, 13.4, 4.3) | | 02-Ha | 4.08 (dt, 11.6, 6.9, 3.6) | | 03-He | 4.16 (d, 2.0) | | 04-Ha | 1.72 (m) | | 04-He | 1.97 (dt, 13.8, 7.0, 3.4) | | 05-H | 2.96 (dd, 13.2, 3.4) | | 07-H | 6.20 (d, 2.3) | | 09-H | 3.54 (t, 6.3) | | 11-Ha | 1.86 (overlapped) | | 11-He | 1.70 (m) | | 12-Ha | 2.00 (overlapped) | | 12-He | 2.56 (m) | | 15-Ha | 2.15 (m) | | 15-Hb | 1.84 (m) | | 16-Ha | 2.45 (m) | | 16-Hb | 2.01 (m) | | 17-H | 2.80 (t, 9.2) | | 18-Me | 1.16 (s) | | 19-Me | 1.02 (s) | | 21-Me | 1.52 (s) | | 22-H | 3.99 (d, 11.7) | | 23-Ha | 1.47 (m) | | 23-Hb | 1.14 (m) | | 24-Ha | 1.86 (overlapped) | | 24-Hb | 1.49 (m) | | 25-H | 1.83 (overlapped) | | 26-CH2O | 3.88 (m; 3.35 (m)) | | 27-H | 1.49 (m); 1.44 (m) | | 28-Me | 0.67 (t, 7.4) | | 29-H | 5.31 (d, 3.1) | | 30-H | 1.83 (overlapped) | | 31-CH2OH | 3.98 (d, 4.2), 3.86 (d, 8.3) | | 32-H | 1.54 (m), 1.33 (m) | | 33-Me | 0.79 (t, 7.5) |
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| M.P. | | | [α]D25 | - 11.9 ° (c 0.02 ; MeOH) | | IR (KBr) ν max (cm-1) | 3431, 2958, 2933, 2875, 1654, 1461, 1383, 1319, 1054, 1028, 879 | | UV (MeOH) λ max (log ε) | 245 (—) ; |
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Permanent link to this datasheet: CYATHSTERONE A
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