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Year of first isolation: |
1990 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| Occurence in plants: |
Melandrium turkestanicum [Caryophyllaceae] »  ![Wikipedia: Melandrium turkestanicum [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(=O)OC(CCC(C)(C)O)C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@@]([C@@H](CCC(C)(C)O)OC(=O)C)(C)O)O)C)O)C » 
| | IUPAC Name | [(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] acetate | | CAS-RN | | | PubChem CID | 14656704 | InChiKey
[ ChemIDPlus: search ] | KBZQKVFQYSDKKF-QYKMLEMFSA-N | | InChI | InChI=1S/C29H46O9/c1-16(30)38-23(9-10-24(2,3)34)27(6,35)21-8-12-28(36)18-13-22(33)29(37)15-20(32)19(31)14-26(29,5)17(18)7-11-25(21,28)4/h13,17,19-21,23,31-32,34-37H,7-12,14-15H2,1-6H3/t17-,19-,20+,21-,23+,25+,26+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 520 [M-H20]+ (0.3), 502 (0.7), 484 (18), 460 (18), 422 (100), 427 (18), 424 (14), 409 (9), 391 (4.5), 379 (1), 361 (4), 343 (5.9), 325 (5), 266 (18), 265 (18), 203 (8), 185 (11), 153 (51), 152 (50), 99 (22), 81 (21), 69 (41). | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | |
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| C5D5N | | 01-Ha | | | 01-Hb | | | 02-Ha | 4.10 | | 03-He | 4.10 | | 04-Ha | | | 04-He | | | 07-H | 6.25 | | 09-Ha | 3.62 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.16 | | 19-Me | 1.16 | | 21-Me | 1.65 | | 22-H | 5.49 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | 1.35 | | 27-Me | 1.35 | | O-Ac | 2.04 |
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| M.P. | 150-152 °C | | [α]D20 | + 120 ? 2 ° (c 0.30; MeOH) | | IR (KBr) ν max (cm-1) | 3400-3500 (OH), 1685 (cyclohexenone), 1735, 1260 | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: POLYPODINE B 22-ACETATE
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