|
|
|
|
Year of first isolation: |
1995 |
| Formula: | C36H50O7 |
| Molecular weight: | 594 |
| Occurence in plants: |
Silene tomentella [Caryophyllaceae] »  ![Wikipedia: Silene tomentella [Caryophyllaceae]](/images/wikipedia.png)
|
| Occurence in animals: |
|
|
|
| |
| 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)OC(=O)C | 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](OC(=O)C)CCC(C)(C)OC(=O)c1ccccc1)O)C)C » 
| | IUPAC Name | [(5R,6S)-5-acetyloxy-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]-2-methylheptan-2-yl] benzoate | | CAS-RN | | | PubChem CID | 15385312 | InChiKey
[ ChemIDPlus: search ] | JFPDOCCUMAKACB-CEORJFDJSA-N | | InChI | InChI=1S/C36H50O7/c1-22(31(42-23(2)37)15-16-33(3,4)43-32(40)24-10-8-7-9-11-24)26-14-19-36(41)28-21-30(39)29-20-25(38)12-17-34(29,5)27(28)13-18-35(26,36)6/h7-11,21-22,25-27,29,31,38,41H,12-20H2,1-6H3/t22-,25-,26+,27-,29+,31+,34+,35+,36+/m0/s1 |
| |
| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 576 (M-18)+ (0.8), 566 (0.5), 474 (46), 472 (10), 452 (46), 444 (46), 439 (9), 412 (46), 397 (46), 379 (11), 332 (30), 331 (35), 284 (100), 234 (13), 122 (50), 105 (45), 99 (46), 81 (47). | | HR-MS | |
|
|
| 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 | |
|
| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | | | 02-He | | | 03-Ha | 4.10 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.19 (d ) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.74 | | 19-Me | 0.89 | | 20-H | | | 21-Me | 1.13 (d ) | | 22-H | 5.34 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.60 | | 27-Me | 1.60 | | H-aromat | 7.48 (3H); 8.18 (2H) | | O-Ac | 2.14 (3H) |
|
| |
| M.P. | 139-140 °C | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3420 (OH), 1645 (cyclohexenone), 1720, 1730, 1290, 1250, 161 | | UV (EtOH) λ max (log ε) | |
| |
| |
| |
| |
Permanent link to this datasheet: TOMENTESTERONE A
|
|
