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Year of first isolation: |
1992 |
| Formula: | C28H44O6 |
| Molecular weight: | 476 |
| 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)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)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]1C(C(C(C)C)C)O1)O)O)C)C » 
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]1C([C@H](C(C)C)C)O1)O)O)C)C »
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]1C([C@@H](C(C)C)C)O1)O)O)C)C »
| | IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R)-3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 44449966 | InChiKey
[ ChemIDPlus: search ] | XOSHHFGXQBEREG-ZTBSBOJQSA-N | | InChI | InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3/t15?,16-,18-,20+,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 | 499 [M+Na]+, 477 [M+1]+, 476 [M]+, 319 [M-C9H17O2]+, 157 [C9H17O2]+ strong peak, 113 [C7H13O]+ base peak. | | HR-MS | |
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| C5D5N | | 01 | 38.0 | | 02 | 68.1 | | 03 | 68.1 | | 04 | 32.5 | | 05 | 51.4 | | 06 | 203.4 | | 07 | 121.7 | | 08 | 165.9 | | 09 | 34.5 | | 10 | 38.7 | | 11 | 21.1 | | 12 | 21.8 | | 13 | 47.9 | | 14 | 84.0 | | 15 | 31.8 | | 16 | 31.7 | | 17 | 54.0 | | 18 | 17.7 | | 19 | 24.4 | | 20 | 72.0 | | 21 | 24.3 | | 22 | 66.2 | | 23 | 58.1 | | 24 | 42.1 | | 25 | 31.5 | | 26 | 19.7 | | 27 | 20.5 | | 28 | 13.9 |
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| C5D5N | | 01-Ha | | | 01-Hb | | | 02-Ha | 4.20 (dt, 10.2, 3.2) | | 03-He | 4.28 (m ) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.24 (d, 2.2) | | 09-Ha | 3.62 (m ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.16 (s ) | | 19-Me | 1.09 (s ) | | 21-Me | 1.54 (s ) | | 22-H | 3.04 (d, 2.4) | | 23-Ha | 2.97 (dd, 7.6, 2.4) | | 23-Hb | | | 24-H | 1.19 (dq, 7.6, 6.8) | | 25-H | 1.61 (septed, 6.8) | | 26-Me | 1.01 (d, 6.8) | | 27-Me | 0.95 (d, 6.8) | | 28-Me | 0.91 (d, 6.8) |
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| M.P. | 250 °C | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3350 (OH), 1645 (C=O), 907, 880 (epoxy) | | UV (EtOH) λ max (log ε) | 241 (4.01) |
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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. 25.0 min |
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Permanent link to this datasheet: POLYPORUSTERONE C
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