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Year of first isolation: |
1996 |
| Formula: | C34H48O6 |
| Molecular weight: | 552 |
| Occurence in plants: |
Silene tomentella [Caryophyllaceae] »  ![Wikipedia: Silene tomentella [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)OC(=O)C5=CC=CC=C5)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@H](O)CCC(C)(C)OC(=O)c1ccccc1)O)C)C » 
| | IUPAC Name | [(5R,6S)-6-[(3S,5S,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptan-2-yl] benzoate | | CAS-RN | | | PubChem CID | 15385310 | InChiKey
[ ChemIDPlus: search ] | UPRPZAIRAGNHAE-FIKQRJOMSA-N | | InChI | InChI=1S/C34H48O6/c1-21(28(36)14-15-31(2,3)40-30(38)22-9-7-6-8-10-22)24-13-18-34(39)26-20-29(37)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27-28,35-36,39H,11-19H2,1-5H3/t21-,23-,24+,25-,27+,28+,32+,33+,34+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 430 (M-122)+ (24), 415 (24), 412 (44), 397 (24), 379 (24), 332 (44), 284 (84), 234 (82), 122 (100), 105 (66), 99 (32), 77 (42). | | 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-He | | | 02-Ha | | | 02-He | | | 03-Ha | 4.09 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.16 (d ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.71 | | 19-Me | 0.89 | | 20-H | | | 21-Me | 1.30 (d ) | | 22-H | 4.09 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.65 | | 27-Me | 1.65 | | H-aromat. | 7.49 (3H); 8.22 (2H) |
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| M.P. | 145-147 °C | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3429 (OH), 1662 (cyclohexenone), 1712, 1292, 1584, 713 | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: TOMENTESTERONE B
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