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Year of first isolation: |
2000 |
| Formula: | C29H46O8 |
| Molecular weight: | 522 |
| Occurence in plants: |
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| Occurence in animals: |
Iotrochota birotulata [Iotrochotidae] »  ![Wikipedia: Iotrochota birotulata [Iotrochotidae]](/images/wikipedia.png)
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| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)OC(=O)CO | 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]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)C)OC(=O)CO)O)O)C)C » 
| | IUPAC Name | [(2R,3R)-2-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 2-hydroxyacetate | | CAS-RN | | | PubChem CID | 21575412 | InChiKey
[ ChemIDPlus: search ] | JPSVQLCMTGBJGP-FORVDKSSSA-N | | InChI | InChI=1S/C29H46O8/c1-16(2)6-7-24(37-25(34)15-30)28(5,35)23-9-11-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,3)17(18)8-10-27(23,29)4/h12,16-17,19,21-24,30,32-33,35-36H,6-11,13-15H2,1-5H3/t17-,19-,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 %) | | | FAB-MS (negative mode) m/z | 521 [M-H] ? |
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| CD3OD | | 01 | 37.3 (t) | | 02 | 68.6 (d) | | 03 | 68.4 (d) | | 04 | 32.7 (t) | | 05 | 51.7 (d) | | 06 | 206.3 (s) | | 07 | 122.2 (d) | | 08 | 167.6 (d) | | 09 | 35.0 (d) | | 10 | 39.2 (s) | | 11 | 21.5 (t) | | 12 | 32.5 (t) | | 13 | 48.6 (s) | | 14 | 85.1 (s) | | 15 | 31.7 (t) | | 16 | 21.5 (t) | | 17 | 50.7 (d) | | 18 | 18.0 (q) | | 19 | 24.4 (q) | | 20 | 77.3 (s) | | 21 | 21.6 (q) | | 22 | 80.8 (d) | | 23 | 29.1 (t) | | 24 | 36.9 (t) | | 25 | 28.9 (d) | | 26 | 23.3 (q) | | 27 | 22.5 (q) | | CH2OH | 61.1 (t) | | CO | 174.6 (s) |
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| CD3OD | | 01-Ha | 1.45 | | 01-He | 1.83 | | 02-Ha | 3.87 (ddd, 11.5, 3.5, 3.5) | | 03-He | 3.98 (br, s) | | 04-Ha | 1.75 | | 04-He | 1.85 | | 05-H | 2.44 | | 07-H | 5.84 (d, 2.2) | | 09-H | 3.18 (m) | | 11-Ha | 1.71 | | 11-He | 1.84 | | 12-Ha | 2.16 (ddd, 4.5, 13.0, 13.0) | | 12-He | 1.92 | | 15-Ha | 1.68 | | 15-Hb | 2.02 | | 16-Ha | 2.08 | | 16-Hb | 1.83 | | 17-H | 2.42 | | 18-Me | 0.91 (s) | | 19-Me | 0.99 (s) | | 21-Me | 1.30 (s) | | 22-H | 5.00 (dd, 11.0, 2.0) | | 23-Ha | 1.44 | | 23-Hb | 1.73 | | 24-Ha | 1.20 ? | | 24-Hb | 1.20 ? | | 25-H | 1.58 (n, 7) | | 26-Me | 0.91 (d, 6.5) | | 27-Me | 0.92 (d, 6.5) | | CH2OH | 4.17 (d, 16.8), 4.25 (d, 16.8) |
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| M.P. | | | [α]D20 | | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | 242 (3.62) |
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| HPTLC | | | TLC | | | GLC | - | | HPLC | NP-HPLC column Hibar Lichrospher Si 60 (4x250 mm), solvent EtOAc/MeOH (95:5) |
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Permanent link to this datasheet: PONASTERONE A 22-GLYCOLATE
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