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Year of first isolation: |
2018 |
| Formula: | C27H44O5 |
| Molecular weight: | 448 |
| Occurence in plants: |
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| Occurence in animals: |
Alcyonidium gelatinosum [Alcyonidiidae] »  ![Wikipedia: Alcyonidium gelatinosum [Alcyonidiidae]](/images/wikipedia.png)
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2CC[C@]2(C1CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2CC[C@]2([C@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2CC[C@]2([C@@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)C)C »
| | IUPAC Name | (2S,3R,5R,10R,13S,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-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 ] | DSKLJQHZWCDCHW-NOBCXALXSA-N | | InChI | InChI=1S/C27H44O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12,15,17-19,21-24,29-32H,6-11,13-14H2,1-5H3/t17?,18?,19-,21+,22-,23-,24+,25-,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HRESI-MS m/z (positive ion mode) m/z | 449.2682 [M+H] + , calc. for C27H45O5 449.2691 |
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| DMSO-d6 | | 01 | 36.6 | | 02 | 66.7 | | 03 | 66.7 | | 04 | 31.8 | | 05 | 50.1 | | 06 | 201.9 | | 07 | 120.7 | | 08 | 164.9 | | 09 | 37.5 | | 10 | 37.3 | | 11 | 21.4 | | 12 | 38.7 | | 13 | 45.0 | | 14 | 55.0 | | 15 | 22.0 | | 16 | 21.3 | | 17 | 54.4 | | 18 | 14.0 | | 19 | 24.1 | | 20 | 75.4 | | 21 | 20.8 | | 22 | 75.5 | | 23 | 29.0 | | 24 | 36.1 | | 25 | 27.4 | | 26 | 23.0 | | 27 | 22.3 |
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| DMSO-d6 | | 01-Ha | 1.25 (dd, 13.3, 11.9) | | 01-Hb | 1.58 (dd, 13.3, 4.3) | | 02-H | 3.64 (dt, 11.7, 4.5) | | 03-He | 3.73 (d, 3.8) | | 04-Ha | 1.49 (m) | | 04-Hb | 1.49 (m) | | 05-H | 2.19 (dd, 11.9, 5.3) | | 07-H | 5.45 (s) | | 09-H | 2.59 (t, 7.7) | | 11-Ha | 1.75 (ddt, 13.4, 6.6, 3.1) | | 11-Hb | 1.59 (m) | | 12-Ha | 2.15 (td, 13.0, 4.5) | | 12-Hb | 1.49 (m) | | 15-Ha | 1.55 (m) | | 15-Hb | 1.44 (m) | | 16-Ha | 1.89 (m) | | 16-Hb | 1.51 (m) | | 17-H | 1.66 (t, 9.4) | | 18-Me | 0.71 (s) | | 19-Me | 0.83 (s) | | 21-Me | 1.08 (s) | | 22-H | 3.12 (dd, 10.0, 1.7) | | 23-Ha | 1.38 (m) | | 23-Hb | 1.09 (m) | | 24-Ha | 1.37 (m) | | 24-Hb | 1.13 (m) | | 25-H | 1.50 (m) | | 26-Me | 0.86 (d, 6.6) | | 27-Me | 0.85 (d, 6.6) |
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| M.P. | - °C | | [α]D20 | +15 ą 0.02 ° (c 0.2; MeOH) | | UV λ max (log ε) | - (-) ; | | IR (KBr) ν max (cm-1) | |
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Permanent link to this datasheet: PONASTERONE F
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