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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)[C@H](O)C[C@]4([H])[C@@H]([C@H]5[C@H](O5)[C@@H](C)C(C)C)C)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14R,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-17-((S)-1-((2S,3R)-3-((S)-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-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 ] | VTXHDRHYHHKSAQ-XKUUZEPNSA-N | | InChI | InChI=1S/C28H44O6/c1-13(2)14(3)24-25(34-24)15(4)17-11-23(32)28(33)18-9-20(29)19-10-21(30)22(31)12-26(19,5)16(18)7-8-27(17,28)6/h9,13-17,19,21-25,30-33H,7-8,10-12H2,1-6H3/t14-,15-,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 | 477.3210 [M+H]+, calculated 477.3216 for C28H45O6 |
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| C5D5N | | 01 | 38.0 | | 02 | 68.0 | | 03 | 68.0 | | 04 | 32.3 | | 05 | 51.0 | | 06 | 203.8 | | 07 | 124.0 | | 08 | 163.8 | | 09 | 34.7 | | 10 | 38.9 | | 11 | 20.8 | | 12 | 32.9 | | 13 | 45.6 | | 14 | 84.2 | | 15 | 76.6 | | 16 | 40.5 | | 17 | 50.7 | | 18 | 16.5 | | 19 | 24.2 | | 20 | 39.2 | | 21 | 17.0 | | 22 | 64.1 | | 23 | 59.9 | | 24 | 42.3 | | 25 | 31.4 | | 26 | 19.6 | | 27 | 20.4 | | 28 | 13.8 |
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| C5D5N | | 01-Ha | 1.98 (m) | | 01-Hb | 2.19 (dd, 4.0, 13.3) | | 02-Ha | 4.22 (dt, 4.0, 11.7) | | 03-He | 4.30 (br, s) | | 04-Ha | 1.91 (o) | | 04-Hb | 2.11 (d, 13.9) | | 05-H | 3.08 (dd, 3.3, 13.1) | | 07-H | 7.36 (br, s) | | 09-H | 3.67 (m) | | 11-Ha | 1.77 (dd, 4.0, 12.6) | | 11-Hb | 1.88 (o) | | 12-Ha | 1.82 (m) | | 12-Hb | 2.61 (td, 4.4, 13.1) | | 15-H | 4.83 (br, s) | | 16-Ha | 2.40 (dd, 8.5, 14.2) | | 16-Hb | 3.13 (m) | | 17-H | 2.53 (o) | | 18-Me | 1.34 (s) | | 19-Me | 1.16 (s) | | 20-H | 1.63 (o) | | 21-Me | 1.13 (d, 6.8) | | 22-H | 2.70 (d, 6.0) | | 23-H | 2.55 (o) | | 24-H | 1.09 !m) | | 25-H | 1.62 (o) | | 26-Me | 0.91 (d, 6.8) | | 27-Me | 0.94 (d, 6.8) | | 28-Me | 1.00 (d, 6.7) |
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| M.P. | — °C | | [α]D20 | -42 ° (c 0.1 ; MeOH) | | IR (KBr) ν max (cm-1) | 3443, 2981, 2071, 1640, 1015, 472 | | UV (EtOH) λ max (log ε) | 246.2 (0.50) |
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Permanent link to this datasheet: POLUMROID D
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