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Year of first isolation: |
2018 |
| Formula: | C29H44O9 |
| Molecular weight: | 536 |
| Occurence in plants: |
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| Occurence in animals: |
Antipathozoanthus hickmani [Parazoanthidae] »  ![Wikipedia: Antipathozoanthus hickmani [Parazoanthidae]](/images/wikipedia.png)
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4(C3(CC5(CC(=O)OC5C4)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@@H]3[C@]1(CC(=O)O3)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)C » 
| | IUPAC Name | (1R,2R,4S,8R,10S,14S,17S,18R)-4,10,14-trihydroxy-2,18-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-ene-6,11-dione | | CAS-RN | | | PubChem CID | 138453996 | InChiKey
[ ChemIDPlus: search ] | KLKWMODQIPKUOL-PYXHJTNMSA-N | | InChI | InChI=1S/C29H44O9/c1-23(2,33)9-8-19(30)26(5,34)18-7-11-28(36)17-12-20(31)29(37)13-21-27(35,14-22(32)38-21)15-25(29,4)16(17)6-10-24(18,28)3/h12,16,18-19,21,30,33-37H,6-11,13-15H2,1-5H3/t16-,18-,19+,21+,24+,25+,26+,27+,28+,29+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | CI-MS (NH3) m/z | | | HRESI-MS m/z (positive ion mode) m/z | 537.3070 [M+H] + , calc. for C29H45O9 537.3058 (∆ +2.2 ppm) |
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| CD3OD | | 01 | 38.4 | | 02 | 74.2 | | 03 | 82.5 | | 04 | 31.9 | | 05 | 77.8 | | 06 | 203.9 | | 07 | 120.1 | | 08 | 169.2 | | 09 | 39.2 | | 10 | 42.4 | | 11 | 22.3 | | 12 | 32.5 | | 13 | 48.7 | | 14 | 84.9 | | 15 | 31.9 | | 16 | 21.5 | | 17 | 50.4 | | 18 | 18.1 | | 19 | 16.7 | | 20 | 77.9 | | 21 | 21.0 | | 22 | 78.4 | | 23 | 27.3 | | 24 | 42.4 | | 25 | 71.3 | | 26 | 28.9 | | 27 | 29.7 | |
01' | 176.3 | |
02' | 47.5 |
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| CD3OD | | 01-Ha | 1.87 (d, 15.0) | | 01-Hb | 1.71 (d, 15.0) | | 02-H | | | 03-He | 4.50 (br, d, 4.5) | | 04-Ha | 2.35 (dd, 16.0, 4.5) | | 04-Hb | 1.91 (m) | | 05-H | | | 07-H | 5.88 (d, 2.5) | | 09-H | 3.91 (m) | | 11-Ha | 1.93 (m) | | 11-Hb | 1.68 (m) | | 12-Ha | 2.14 (td, 13.0, 4.5) | | 12-Hb | 1.83 (td, 13.0, 4.5) | | 15-Ha | 1.97 | | 15-Hb | 1.59 (t, 10.0) | | 16-Ha | 1.98 (m) | | 16-Hb | 1.73 (m) | | 17-H | 2.39 (m) | | 18-Me | 0.90 (s) | | 19-Me | 0.86 (s) | | 21-Me | 1.19 (s) | | 22-H | 3.32 (m) | | 23-Ha | 1.67 (m) | | 23-Hb | 1.28 (m) | | 24-Ha | 1.80 (m) | | 24-Hb | 1.42 (td, 12.5, 4.5) | | 25-H | | | 26-Me | 1.19 (s) | | 27-Me | 1.20 (s) | |
2'a | 2.74 (d, 17.0) | |
2'b | 2.56 (d, 17.0) |
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| M.P. | °C ; | | [α]D20 | +22 ° (c 0.1; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (DAD) λ max (log ε) | 248 () ; |
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Permanent link to this datasheet: ECDYSONELACTONE A
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