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Year of first isolation: |
1992 |
| Formula: | C28H46O6 |
| Molecular weight: | 478 |
| Occurence in plants: |
Polyporus umbellatus [Fungi] »  ![Wikipedia: Polyporus umbellatus [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)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]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(C)C)C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 10814524 | InChiKey
[ ChemIDPlus: search ] | KQBCIGPPRFLKLS-UMQUCXETSA-N | | InChI | InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17-,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | FD-MS m/z | 501 [M+Na]+, 479 [M+1]+, 478 [M]+, 363 [M-C7H15O]+, 115 [C7H15O]+, base peak. | | HR-MS | |
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| C5D5N | | 01 | 37.9 | | 02 | 67.8 | | 03 | 67.8 | | 04 | 32.3 | | 05 | 51.2 | | 06 | 202.4 | | 07 | 121.1 | | 08 | 165.3 | | 09 | 34.4 | | 10 | 38.5 | | 11 | 21.1 | | 12 | 21.4 | | 13 | 47.9 | | 14 | 83.7 | | 15 | 31.9 | | 16 | 31.6 | | 17 | 49.7 | | 18 | 17.8 | | 19 | 24.4 | | 20 | 76.5 | | 21 | 21.3 | | 22 | 74.3 | | 23 | 37.1 | | 24 | 36.0 | | 25 | 29.6 | | 26 | 16.1 | | 27 | 15.8 | | 28 | 21.2 |
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| C5D5N | | 01-Ha | 1.92 | | 01-Hb | 2.15 | | 02-Ha | 4.18 (br d, 11.2) | | 03-He | 4.24 (br s ) | | 04-Ha | 1.82 | | 04-He | 2.06 | | 05-H | 3.01 | | 07-H | 6.28 (d, 2.5) | | 09-Ha | 3.61 (m ) | | 11-Ha | 1.76 | | 11-He | 1.90 | | 12-Ha | 1.94 | | 12-He | 2.60 | | 15-Ha | 2.20 | | 15-Hb | 1.92 | | 16-Ha | 2.50 | | 16-Hb | 2.08 | | 17-H | 2.94 (dd, 9.4, 9.0) | | 18-Me | 1.25 (s ) | | 19-Me | 1.09 (s ) | | 21-Me | 1.59 (s ) | | 22-H | 3.93 (br d, 9.5) | | 23-Ha | 1.43 | | 23-Hb | 1.78 | | 24-H | 1.97 (m ) | | 25-H | 1.85 (septed, 6.2) | | 26-Me | 0.87 (d, 6.1) | | 27-Me | 0.88 (d, 6.4) | | 28-Me | 0.76 (d, 6.8) |
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| M.P. | 261.5 °C | | [α]D20 | + 52.9 ° (c 0.61; EtOH) | | IR (KBr) ν max (cm-1) | 3300 (OH), 1650 (C=O) | | UV (EtOH) λ max (log ε) | 241 (4.03) |
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| HPTLC | | | TLC | | | GLC | | | HPLC | RP-HPLC, Column Inertsil ODS (20x250 mm), 30% THF in water, flow-rate 10 ml.min-1 Ret. 14.5 min |
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Permanent link to this datasheet: POLYPORUSTERONE A
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