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Year of first isolation: |
1999 |
| Formula: | C29H46O9 |
| Molecular weight: | 538 |
| Occurence in plants: |
Silene brahuica [Caryophyllaceae] »  ![Wikipedia: Silene brahuica [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(=O)OC(C)(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | [C@@H]1([C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)OC(=O)C)O)O)O)C)C)O » 
| | IUPAC Name | [(5R,6R)-5,6-dihydroxy-2-methyl-6-[(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate | | CAS-RN | | | PubChem CID | 21592302 | InChiKey
[ ChemIDPlus: search ] | QMXDANIONYZQEX-NAIDWPAJSA-N | | InChI | InChI=1S/C29H46O9/c1-15(30)38-25(2,3)10-9-22(33)28(6,36)21-8-12-29(37)17-13-19(31)18-14-20(32)23(34)24(35)27(18,5)16(17)7-11-26(21,29)4/h13,16,18,20-24,32-37H,7-12,14H2,1-6H3/t16-,18-,20+,21-,22+,23+,24+,26+,27+,28+,29+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 442 (M-CH3COOH - 2H2O)+ (5), 427 (3.5), 424 (3.5), 409 (3.5), 391 (4), 379 (23), 361 (100), 343 (60), 325 (41), 283 (39), 143 (41), 125 (44), 99 (44), 81 (96). | | HR-MS | |
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| C5D5N | | 01 | 77.7 | | 02 | 70.0 | | 03 | 72.2 | | 04 | 33.3 | | 05 | 48.1 | | 06 | 205.5 | | 07 | 123.3 | | 08 | 166.9 | | 09 | 36.6 | | 10 | 45.5 | | 11 | 23.0 | | 12 | 33.6 | | 13 | 47.7 | | 14 | 85.7 | | 15 | 31.2 | | 16 | | | 17 | 51.8 | | 18 | 19.5 | | 19 | 22.0 | | 20 | 78.5 | | 21 | 23.2 | | 22 | 79.1 | | 23 | 31.6 | | 24 | 40.9 | | 25 | 84.0 | | 26 | 27.7 | | 27 | 27.9 | | OAc | 172.0, 23.9 |
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| C5D5N | | 01-He | 4.3.1 (br, s) | | 02-Ha | 4.24 (br, s) | | 03-He | 4.31 (br, s) | | 04-Ha | | | 04-He | | | 05-H | 3.30 (m) | | 07-H | 6.27 (br, s) | | 09-Ha | 3.58 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | 2.96 (t, 9) | | 18-Me | 1.22 (s) | | 19-Me | 1.41 (s) | | 21-Me | 1.59 (s) | | 22-H | 3.83 (br, d, 9.8) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.41 (s)* | | 27-Me | 1.47 (s)* | | O-Ac | 1.93 (s) |
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| M.P. | 198-200 °C | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3400 (OH), 1655 (cyclohexenone), 1730, 1244 | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: INTEGRISTERONE A 25-ACETATE
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