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Year of first isolation: |
1979 |
| Formula: | C27H44O5 |
| Molecular weight: | 448 |
| Occurence in plants: |
Silene praemixta [Caryophyllaceae] »  ![Wikipedia: Silene praemixta [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3=C2CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H](C1)O)C(=O)CC1=C2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)(C)O)O)O)C)C » 
| | IUPAC Name | (3S,5R,10S,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-2,3,4,5,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 152743395 | InChiKey
[ ChemIDPlus: search ] | ZBHXMNUVFBOPTI-CPMVCBKASA-N | | InChI | InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h16-18,21-22,28-29,31-32H,6-15H2,1-5H3/t16-,17-,18+,21-,22+,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 448 (M)+ (1), 430 (11), 415 (4), 412 (7), 397 (5), 394 (3), 379 (2), 361 (10), 343 (6), 332 (5), 314 (5), 303 (4), 299 (4), 285 (7), 284 (4), 277 (33), 234 (18), 233 (14), 215 (16), 99 (100), 81 (37). | | 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 | | | 03-He | 4.09 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.81 | | 19-Me | 0.98 | | 21-Me | 1.09 | | 22-H | 3.72 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.30 | | 27-Me | 1.30 |
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| M.P. | 110-112 °C | | [α]D24 | 0 ? 4° (c 0.85; MeOH) | | IR (KBr) ν max (cm-1) | 3415 (OH), 1710 (CO) | | UV (EtOH) λ max (log ε) | 202 (3.35) |
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| HPTLC | | | TLC | TLC on silica gel : Rf 0.43 (CHCl3-EtOH 9:1) | | GLC | | | HPLC | |
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Permanent link to this datasheet: PRAEMIXISTERONE
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