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Year of first isolation: |
1997 |
| Formula: | C28H46O6 |
| Molecular weight: | 478 |
| Occurence in plants: |
Schizaea dichotoma [Schizaeaceae] »  ![Wikipedia: Schizaea dichotoma [Schizaeaceae]](/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(CC(C3C2=CC(=O)C4C3(CCC(C4)O)C)O)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(C)C)C)O)O)O)C)O)C » 
| | IUPAC Name | (3S,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R,5R)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-3,11,14-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 | 101933288 | InChiKey
[ ChemIDPlus: search ] | JHCZUJROIDHRPU-FIJTYZQGSA-N | | InChI | InChI=1S/C28H46O6/c1-15(2)16(3)11-23(32)27(6,33)22-8-10-28(34)19-13-20(30)18-12-17(29)7-9-25(18,4)24(19)21(31)14-26(22,28)5/h13,15-18,21-24,29,31-34H,7-12,14H2,1-6H3/t16-,17+,18+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1 |
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| HR-MS (negative mode) | 477.323 (calculated for C28H45O6 477.322) | | CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | |
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| C5D5N | | 01 | 31.1 | | 02 | 32.0 | | 03 | 64.1 | | 04 | 34.1 | | 05 | 53.4 | | 06 | 204.1 | | 07 | 122.3 | | 08 | 164.6 | | 09 | 41.6 | | 10 | 38.2 | | 11 | 68.9 | | 12 | 44.3 | | 13 | 48.2 | | 14 | 84.3 | | 15 | 29.6 | | 16 | 21.4 | | 17 | 49.9 | | 18 | 19.0 | | 19 | 25.1 | | 20 | 76.9 | | 21 | 21.5 | | 22 | 74.1 | | 23 | 36.9 | | 24 | 35.6 | | 25 | 33.7 | | 26 | 20.2 | | 27 | 18.7 | | 28 | 15.2 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-Hb | | | 03-He | 4.17 (br, s, w1/2 = 8) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.35 (d, 2.1) | | 09-H | 3.92 | | 11-Ha | 4.62 (br, dd, 14.6, 9.8) | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.33 (s) | | 19-Me | 1.35 (s) | | 21-Me | 1.61 (s) | | 22-H | 3.92 | | 23-Ha | | | 23-Hb | | | 24-H | | | 25-H | | | 26-Me | 0.77 (d, 6.7) | | 27-Me | 0.81 (d, 7.0) | | 28-Me | 0.85 (d, 6.7) |
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| M.P. | | | [α]D20 | + 45 ° (c 0.2; MeOH) | | IR (KBr) ν max (cm-1) | 3420, 2955, 1700, 1656, 1466, 1373, 1295, 1260, 1214, 1180, | | UV (MeOH) λ max (log ε) | 238 (4.06) ; |
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Permanent link to this datasheet: SCHIZAEASTERONE A
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