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Year of first isolation: |
2016 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| Occurence in plants: |
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| Occurence in animals: |
Zoanthus sp. [Zoanthidae] »  ![Wikipedia: Zoanthus sp. [Zoanthidae]](/images/wikipedia.png)
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| Canonical SMILES | CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)OC(=O)C)O)O)O)C)O)C » 
| | IUPAC Name | [(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate | | CAS-RN | | | PubChem CID | 127053212 | InChiKey
[ ChemIDPlus: search ] | CSIOSPOYAIWNMK-MWPSDTLYSA-N | | InChI | InChI=1S/C29H46O9/c1-15(30)38-25(2,3)9-8-23(35)28(6,36)22-7-10-29(37)17-12-18(31)16-11-19(32)20(33)13-26(16,4)24(17)21(34)14-27(22,29)5/h12,16,19-24,32-37H,7-11,13-14H2,1-6H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-ESIMS | 561.3034 [M+Na]+ |
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| C5D5N | | 01 | 39.9 | | 02 | 68.4 | | 03 | 68.2 | | 04 | 32.9 | | 05 | 52.5 | | 06 | 203.9 | | 07 | 122.3 | | 08 | 164.2 | | 09 | 42.8 | | 10 | 39.5 | | 11 | 68.9 | | 12 | 44.2 | | 13 | 48.1 | | 14 | 84.2 | | 15 | 31.9 | | 16 | 21.5 | | 17 | 50.0 | | 18 | 18.9 | | 19 | 24.9 | | 20 | 76.8 | | 21 | 21.5 | | 22 | 77.4 | | 23 | 26.9 | | 24 | 39.3 | | 25 | 82.3 | | 25-OAc | 170.2, 20.2 | | 26 | 26.3 | | 27 | 26.1 |
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| C5D5N | | 01-Ha | 2.01 (t, 7.8) | | 01-He | 3.49 (dd, 12.5, 4.1) | | 02-Ha | 4.59 (m) | | 03-He | 4.25 (br, s) | | 04-Ha | 1.78 (m) | | 04-He | 2.08 (dt, 9.1, 2.1) | | 05-H | 3.08 (t, 8.5) | | 07-H | 6.32 (d, 2.3) | | 09-H | 3.90 (dd, 8.6, 2.4) | | 11-Ha | 4.61 (m) | | 12-Ha | 2.72 (dd, 12.4, 6.3) | | 12-He | 3.07 (d, 14.2) | | 15-Ha | 2.23 (m) | | 15-Hb | 1.83 (m) | | 16-Ha | 2.47 (m) | | 16-Hb | 2.18 (m) | | 17-H | 3.09 (t, 9.8) | | 18-Me | 1.29 (s) | | 19-Me | 1.34 (s) | | 21-Me | 1.63 (s) | | 22-H | 3.85 (dd, 10.2, 5.5) | | 23-Ha | 1.59 (m) | | 23-Hb | 1.86 (m) | | 24-Ha | 2.14 (m) | | 24-Hb | 2.41 (dd, 12.0, 5.0) | | 25-OAc | 1.95 (s) | | 26-Me | 26.3 (s) | | 27-Me | 26.1 (s) |
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| M.P. | °C ; | | [α]D25 | 47 ° (c 0.05; MeOH) | | IR (KBr) ν max (cm-1) | 3382 (OH), 1654 (ketone), 1026 | | UV (EtOH) λ max (log ε) | 239, 215 () ; |
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Permanent link to this datasheet: ZOANTHONE A
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