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Year of first isolation: |
2026 |
| Formula: | C28H44O6 |
| Molecular weight: | 476 |
| Occurence in plants: |
Polypotus umbellatus [Fungi] » 
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@]3(O)CC[C@]4([H])[C@@H]([C@H](O5)[C@@H]5[C@](C)(O)C(C)C)C)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14R,17R)-2,3,14-trihydroxy-17-((S)-1-((2S,3R)-3-((R)-2-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-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 ] | ABCAZCHYOJIEML-UAQQODRHSA-N | | InChI | InChI=1S/C28H44O6/c1-14(2)27(6,32)24-23(34-24)15(3)16-8-10-28(33)18-11-20(29)19-12-21(30)22(31)13-25(19,4)17(18)7-9-26(16,28)5/h11,14-17,19,21-24,30-33H,7-10,12-13H2,1-6H3/t15-,16+,17?,19-,21+,22-,23-,24+,25+,26+,27+,28-/m0/s1 |
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| HR-ESI-MS (positive ion mode) m/z | 477.3196 for [M+H]+, calculated 477.3216 for C28H45O6 |
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| C5D5N | | 01 | 37.9 | | 02 | 67.9 | | 03 | 68.0 | | 04 | 32.4 | | 05 | 51.3 | | 06 | 203,5 | | 07 | 121.4 | | 08 | 165.5 | | 09 | 34.4 | | 10 | 38.5 | | 11 | 20.9 | | 12 | 31.1 | | 13 | 47.3 | | 14 | 83.5 | | 15 | 31.9 | | 16 | 25.9 | | 17 | 51.0 | | 18 | 15.8 | | 19 | 24.4 | | 20 | 38.4 | | 21 | 16.6 | | 22 | 60.2 | | 23 | 61.7 | | 24 | 71.4 | | 25 | 37.0 | | 26 | 17.6 | | 27 | 17.6 | | 28 | 22.2 |
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| C5D5N | | 01-Ha | 1.94 (o) | | 01-Hb | 2.16 (dd, 3.7, 13.3) | | 02-Ha | 4.18 (dt, 3,7, 11.6) | | 03-He | 4.27 (br, s) | | 04-Ha | 1.82 (m) | | 04-Hb | 2.08 (dt, 4.1, 13.9) | | 05-H | 3.05 (dd, 3.7, 14.8) | | 07-H | 6.23 (br, s) | | 09-H | 3.58 (m) | | 11-Ha | 1.63 (dd, 4.3, 12.0) | | 11-Hb | 1.84 (o) | | 12-Ha | 1.72 (dd, 4.2, 12.5) | | 12-Hb | 2.50 (td, 4,2, 12.5) | | 15-Ha | 1.86 (o) | | 15-Hb | 2.00 (o) | | 16-Ha | 2.02 (o) | | 16-Hb | 2.39 (m) | | 17-H | 2.59 (m) | | 18-Me | 0.71 (s) | | 19-Me | 1.08 (s) | | 20-H | 1.56 (m) | | 21-Me | 1.11 (d, 6.8) | | 22-H | 3.27 (dd, 1.7, 7.1) | | 23-Ha | 2.89 (br,s) | | 25-H | 1.92 (o) | | 26-Me | 1.17 (d, 6.8) | | 27-Me | 1.15 (d, 6.8) | | 28-Me | 1.38 (s) |
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| M.P. | — °C | | [α]D20 | +14 ° (c 0.1 ; MeOH) | | IR (KBr) ν max (cm-1) | 3443, 2981, 2072, 1640, 1033, 467 | | UV (MeOH) λ max (log ε) | 242.7 (0.25) |
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Permanent link to this datasheet: POLUMROID E
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