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Year of first isolation: |
2022 |
| Formula: | C28H46O7 |
| 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](O)C[C@H](C)[C@@H](C)CO)O)=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-((2R,3R,5S,6R)-2,3,7-trihydroxy-5,6-dimethylheptan-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 ] | ZJISPMMPECVLMY-IOHOGWBESA-N | | InChI | InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16-,17?,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 |
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| HR-ESI-MS (positive) | 495.3315 [M+H]+ calculated for C28H47O7 495.3322 |
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| CD3OD | | 01 | 36.0 | | 02 | 67.4 | | 03 | 67.2 | | 04 | 31.5 | | 05 | 50.5 | | 06 | 205.1 | | 07 | 120.8 | | 08 | 166.7 | | 09 | 33.8 | | 10 | 37.9 | | 11 | 20.2 | | 12 | 31.2 | | 13 | 48.5 | | 14 | 83.9 | | 15 | 30.4 | | 16 | 20.2 | | 17 | 49.0 | | 18 | 16.7 | | 19 | 23.1 | | 20 | 76.6 | | 21 | 19.6 | | 22 | 74.6 | | 23 | 32.7 | | 24 | 38.4 | | 25 | 37.8 | | 26 | 64.8 | | 27 | 13.5 | | 28 | 10.7 |
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| CD3OD | | 01-Ha | 1.40 (overlapped) | | 01-He | 1.77 (dd, 13.4, 4.4) | | 02-Ha | 3.81 (dt, 11.8, 7.0, 3.6) | | 03-He | 3.92 (brs) | | 04-Ha | 1.72(m) | | 04-He | 1.66 (dt, 13.9, 7.1, 3.7) | | 05-H | 2.35 (dd, 12.4, 4.3) | | 07-H | 5.78 (d, 2.3) | | 09-H | 3.13 (r, 8.2) | | 11-Ha | 1.83 (m) | | 11-He | 1.67 (overlapped) | | 12-Ha | 1.86 (dd, 13.0, 56.0) | | 12-He | 2.09 (m) | | 15-Ha | 1.96 (overlapped) | | 15-Hb | 1.58 (overlapped) | | 16-Ha | 2.33 (m) | | 16-Hb | 1.96 (m) | | 17-H | 2.33 (m) | | 18-Me | 0.87 (s) | | 19-Me | 0.94 (s) | | 21-Me | 1.16 (s) | | 22-H | 3.41 (dd, 10.1, 0.9) | | 23-Ha | 1.33 (m) | | 23-Hb | 1.27 (m) | | 24-H | 1.54 (m) | | 25-H | 1.74 (overlapped) | | 26-CH20H | 3.55 (dd, 10.4, 5.4); 3.33 (m) | | 27-Me | 0.90 (overlapped) | | 28-Me | 0.81 (overlapped) |
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| M.P. | | | [α]D25 | - 18.6 ° (c 0.02 ; MeOH) | | IR (KBr) ν max (cm-1) | 3427, 2962, 1634, 1384, 1057, 878, 537 | | UV (MeOH) λ max (log ε) | 246 (—) ; |
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Permanent link to this datasheet: CYATHSTERONE C
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