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Year of first isolation: |
2018 |
| Formula: | C29H44O8 |
| Molecular weight: | 520 |
| 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 | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC5(CC(=O)OC5C4)O)C)O)C)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)C)O)C » 
| | IUPAC Name | (1R,2R,4S,8R,10S,14S,17S,18R)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,10,14-trihydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-ene-6,11-dione | | CAS-RN | | | PubChem CID | 138453997 | InChiKey
[ ChemIDPlus: search ] | RDVMKAKTTQSMJI-GLPVJZTHSA-N | | InChI | InChI=1S/C29H44O8/c1-16(2)6-7-20(30)26(5,33)19-9-11-28(35)18-12-21(31)29(36)13-22-27(34,14-23(32)37-22)15-25(29,4)17(18)8-10-24(19,28)3/h12,16-17,19-20,22,30,33-36H,6-11,13-15H2,1-5H3/t17-,19-,20+,22+,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 | 521.3104 [M+H] + , calc. for C29H45O8 5211.3109 (∆ -0.38 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 | |
1' | 176.3 | |
2' | 47.5 |
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| CD3OD | | 01-Ha | 1.85 (d, 15.0) | | 01-Hb | 1.70 (d, 15.0) | | 02-H | | | 03-He | 4.49 (br, d, 4.5) | | 04-Ha | 2.35 (m) | | 04-Hb | 1.92 (m) | | 05-H | | | 07-H | 5.86 (d, 2.5) | | 09-H | 3.90 (m) | | 11-Ha | 1.92 (m) | | 11-Hb | 1.68 (m) | | 12-Ha | 2.12 (td, 13.0, 4.5) | | 12-Hb | 1.81 (m) | | 15-Ha | 1.94 (m) | | 15-Hb | 1.59 (m) | | 16-Ha | 1.97 (m) | | 16-Hb | 1.69 (m) | | 17-H | 2.35 (m) | | 18-Me | 0.88 (s) | | 19-Me | 0.85 (s) | | 21-Me | 1.16 (s) | | 22-H | 3.33 (m) | | 23-Ha | 1.56 (m) | | 23-Hb | 1.21 (m) | | 24-Ha | 1.46 (m) | | 24-Hb | 1.22 (m) | | 25-H | 1.56 (m) | | 26-Me | 0.91 (d, 6.5) | | 27-Me | 0.90 (sd, 6.5) | |
2'a | 2.72 (d, 17.0) | |
2'b | 2.56 (d, 17.0) |
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| M.P. | °C ; | | [α]D20 | +24 ° (c 0.1; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (DAD) λ max (log ε) | 246 () ; |
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Permanent link to this datasheet: ECDYSONELACTONE B
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