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Year of first isolation: |
2025 |
| Formula: | C29H48O8 |
| Molecular weight: | 524 |
| Occurence in plants: |
Leuzea uniflora [Asteraceae] » 
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2[C@H](O)C[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@H](O)C[C@@H](CC)[C@H](CO)C)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,11R,13R,14S,17S)-17-((2R,3R,5R,6R)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl)-2,3,11,14-tetrahydroxy-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 ] | SJRNEQVSVDUVJP-HTTVDOTESA-N | | InChI | InChI=1S/C29H48O8/c1-6-16(15(2)14-30)9-24(35)28(5,36)23-7-8-29(37)18-11-19(31)17-10-20(32)21(33)12-26(17,3)25(18)22(34)13-27(23,29)4/h11,15-17,20-25,30,32-37H,6-10,12-14H2,1-5H3/t15-,16+,17-,20+,21-,22+,23-,24+,25?,26-,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | HRESIMS (positive ion mode) m/z | | EI-MS m/z (relative intensity %) | |
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| DMSO-d6 | | 01 | 38.7 | | 02 | 67.2 | | 03 | 67.4 | | 04 | 32.5 | | 05 | 51.3 | | 06 | 203.6 | | 07 | 121.3 | | 08 | 163.8 | | 09 | 41.7 | | 10 | 40.5 | | 11 | 67.9 | | 12 | 42.9 | | 13 | 47.3 | | 14 | 83.3 | | 15 | 30.8 | | 16 | 20.7 | | 17 | 48.8 | | 18 | 18.5 | | 19 | 24.6 | | 20 | 76.1 | | 21 | 21.2 | | 22 | 74.0 | | 23 | 31.7 | | 24 | 36.8 | | 25 | 36.8 | | 26 | 65.4 | | 27 | 12.3 | | 28 | 24.8 | | 29 | 12.2 |
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| DMSO-d6 | | 01-Ha | 2.46 (dd,12.6, 4.2) | | 01-Hb | 1.14 (m) | | 02-Ha | 3.77 (m) | | 03-He | 3.74 (m) | | 04-Ha | 1.45 (m) | | 04-Hb | 1.58 (m) | | 05-H | 2.12 (dd, 13.1, 3.8) | | 07-H | 5.60 (d, 2.3) | | 09-H | 2.96 (dd, 8.89, 2.5) | | 11-H | 3.88 (m) | | 12-Ha | 2.04 (dd, 12.0, 5.7) | | 12-Hb | 1.94 (m) | | 15-Ha | 1.47 (m) | | 15-Hb | 1.77 (m) | | 16-Ha | 1.56 (m) | | 16-Hb | 1.88 (m) | | 17-H | 2.22 (t, 8.9) | | 18-Me | 0.73 (s) | | 19-Me | 0.90 (s) | | 21-Me | 1.05 (s) | | 22-H | 3.21 (dd, 10.2, 2.3) | | 23-Ha | 1.01 (m) | | 23-Hb | 1.09 (m) | | 24-Ha | 1.55 (m) | | 24-Hb | 1.66 (m) | | 26-Ha | 3.32 (d, 7.2) | | 26-Hb | 3.21 (m) | | 27-Me | 0.72 (d) | | 28-Ha | 1.17 (m) | | 28-Hb | 1.37 (m) | | 29-Me | 0.84 (t, 7.5, 7.5) |
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| M.P. | — °C ; | | [α]D20 | +48 (c 0.1 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 220, 329 nm (-) ; |
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Permanent link to this datasheet: 11α-HYDROXY-24R,25R-AMARASTERONE A
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