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Year of first isolation: |
2024 |
| Formula: | C27H44O9 |
| Molecular weight: | 512 |
| Occurence in plants: |
Dioscorea dumetorum [Dioscoreaceae] »  ![Wikipedia: Dioscorea dumetorum [Dioscoreaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | 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@@H]4[C@](C)([C@H](O)CC(O)C(C)C)O)=O)(O)C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5S,10R,11R,13R,14S,17S)-2,3,5,11,14-pentahydroxy-10,13-dimethyl-17-((2R,3R)-2,3,5-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 ] | ZXPWVMFTCMOJPG-WKMPOLQTSA-N | | InChI | InChI=1S/C27H44O9/c1-13(2)15(28)9-20(32)25(5,34)19-6-7-26(35)14-8-21(33)27(36)12-17(30)16(29)10-24(27,4)22(14)18(31)11-23(19,26)3/h8,13,15-20,22,28-32,34-36H,6-7,9-12H2,1-5H3/t15?,16-,17+,18+,19-,20+,22?,23+,24+,25+,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 513.3051 (calcd for C27H45O9 513.3058) | | EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 35.3 | | 02 | 68.7 | | 03 | 70.3 | | 04 | 36.6 | | 05 | 80.5 | | 06 | 202.5 | | 07 | 121.2 | | 08 | 165.0 | | 09 | 46.4 | | 10 | 45.9 | | 11 | 70.2 | | 12 | 43.8 | | 13 | 48.9 | | 14 | 84.7 | | 15 | 31.7 | | 16 | 21.5 | | 17 | 50.2 | | 18 | 18.9 | | 19 | 17.2 | | 20 | 77.6 | | 21 | 20.9 | | 22 | 77.5 | | 23 | 35.8 | | 24 | 77.4 | | 25 | 34.1 | | 26 | 19.4 | | 27 | 16.9 |
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| CD3OD | | 01-Halpha | 2.58 (dd, 13.2, 4.4) | | 01-Hbeta | 1.71 (dd, 13.2, 12.7) | | 02-Ha | 4.14 (m) | | 03-He | 3.99 (q, 3.0) | | 04-Halpha | 2.08 (dd, 14.8, 3.0) | | 04-Hbeta | 1.76 (dd,14.8, 3.0) | | 07-H | 5.85 (d, 2.7) | | 09-H | 3.21 (dd, 9.0, 2.8) | | 11-H | 4.13 (m) | | 12-Halpha | 2.22 (dd, 12.4, 10.5) | | 12-Hbeta | 2.14 (dd,12.4, 5.9) | | 15-Halpha | 1.56 (m) | | 15-Hbeta | 1.97 (m) | | 16-Halpha | 1.72 (m) | | 16-Hbeta | 1.98 (m) | | 17-H | 2.38 (t, 9.0) | | 18-Me | 0.88 (s) | | 19-Me | 1.01 (s) | | 21-Me | 1.23 (s) | | 22-H | 3.56 (dd, 10.8, 1.8) | | 23-Ha | 1.71 (m) | | 23-Hb | 1.36 (ddd, 14.1, 10.8, 8.4) | | 24-H | 3.60 (dt, 8.4, 4.3) | | 25-H | 1.71 (m) | | 26-Me | 0.95 (d, 6.8) | | 27-Me | 0.91 (d, 6.8) |
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| M.P. | — °C | | [α]D23 | +54.6° (c 0.395 ; MeOH) | | IR (KBr) v max (cm-1) | 3400, 2968, 1672, 1384, 1045 | | UV (MeOH) λ max (log ε) | 232 nm (-) |
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Permanent link to this datasheet: 24-HYDROXYMURISTERONE A
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