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Year of first isolation: |
2025 |
| Formula: | C29H48O8 |
| Molecular weight: | 496 |
| 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)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)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-((2R,3R,6R)-2,3,7-trihydroxy-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 ] | BIPNKPWEHADURY-FLSKCSRSSA-N | | InChI | InChI=1S/C27H44O8/c1-14(13-28)5-6-22(33)26(4,34)21-7-8-27(35)16-10-17(29)15-9-18(30)19(31)11-24(15,2)23(16)20(32)12-25(21,27)3/h10,14-15,18-23,28,30-35H,5-9,11-13H2,1-4H3/t14-,15+,18-,19+,20-,21+,22-,23?,24+,25-,26-,27-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 535.2672 [M+K]+ calcd 535.2668 for C27H44KO8 |
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| C5D5N | | 01 | 39.5 | | 02 | 68.1 | | 03 | 68.4 | | 04 | 32.8 | | 05 | 52.4 | | 06 | 203.9 | | 07 | 122.2 | | 08 | 164.3 | | 09 | 42.7 | | 10 | 39.8 | | 11 | 68.8 | | 12 | 44.1 | | 13 | 48.1 | | 14 | 84.2 | | 15 | 31.6 | | 16 | 21.4 | | 17 | 49.9 | | 18 | 18.9 | | 19 | 24.8 | | 20 | 76.7 | | 21 | 21.5 | | 22 | 76.6 | | 23 | 30.0 | | 24 | 31.8 | | 25 | 36.4 | | 26 | 68.0 | | 27 | 17.0 |
| DMSO-d6 | | 01 | 38.7 | | 02 | 67.2 | | 03 | 67.4 | | 04 | 32.5 | | 05 | 51.5 | | 06 | 203.7 | | 07 | 121.3 | | 08 | 163.9 | | 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 | 48.9 | | 18 | 18.5 | | 19 | 24.6 | | 20 | 76.0 | | 21 | 29.3 | | 22 | 76.0 | | 23 | 29.3 | | 24 | 31.0 | | 25 | 35.9 | | 26 | 67.1 | | 27 | 17.1 |
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| DMSO-d6 | | 01-Ha | 2.52 (dd,12.4, 4.0) | | 01-Hb | 1.20 (m) | | 02-Ha | 3.83 (dt, 12.4, 4.4, 3.2) | | 03-He | 3.81 (q, 3.0) | | 04-Ha | 1.50 (m) | | 04-Hb | 1.66 (m) | | 05-H | 2.20 (dd, 13.2, 3.7) | | 07-H | 5.66 (d, 2.3) | | 09-H | 3.02 (dd, 8.8, 2.3) | | 11-H | 3.94 (m) | | 12-Ha | 2.10 (dd, 12.1, 5.7) | | 12-Hb | 2.01 (m) | | 15-Ha | 1.50 (m) | | 15-Hb | 1.84 (m) | | 16-Ha | 1.60 (m) | | 16-Hb | 1.91 (m) | | 17-H | 2.30 (t, 9.1) | | 18-Me | 0.79 (s) | | 19-Me | 0.96 (s) | | 21-Me | 1.12 (s) | | 22-H | 3.19 (dd, 10.4, 5.3) | | 23-Ha | 1.20 (m) | | 23-Hb | 1.40 (m) | | 24-Ha | 1.30 (m) | | 24-Hb | 1.40 (m) | | 26-Ha | 3.30 (dd, 10.5, 1.6) | | 26-Hb | 3.23 (dd, 10.5, 6.7) | | 27-Me | 0.87 (d) |
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| M.P. | — °C | | [α]D20 | +33 (c 0.1 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 233, 332 nm (-) ; |
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Permanent link to this datasheet: 11α-HYDROXY-25R-INOKOSTERONE
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