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Year of first isolation: |
1988 |
| Formula: | C36H50O9 |
| Molecular weight: | 626 |
| Occurence in plants: |
Silene wallichiana [Caryophyllaceae] »  ![Wikipedia: Silene wallichiana [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(CC(C(C4)O)O)C)C)O)O)OC(=O)C5=CC=CC=C5 | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[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)OC(=O)c1ccccc1)O)O)C)C » 
| | IUPAC Name | [(2R,3R)-6-acetyloxy-2-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate | | CAS-RN | | | PubChem CID | 21768850 | InChiKey
[ ChemIDPlus: search ] | IZIFJCWKPSZQQU-WRAFMZOWSA-N | | InChI | InChI=1S/C36H50O9/c1-21(37)45-32(2,3)15-14-30(44-31(41)22-10-8-7-9-11-22)35(6,42)29-13-17-36(43)24-18-26(38)25-19-27(39)28(40)20-33(25,4)23(24)12-16-34(29,36)5/h7-11,18,23,25,27-30,39-40,42-43H,12-17,19-20H2,1-6H3/t23-,25-,27+,28-,29-,30+,33+,34+,35+,36+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 566 (M - CH3COOH)+ (0.2), 548 (0.6), 530 (0.7), 514 (0.5), 486 (0.5), 468 (2), 444 (6), 426 (40), 416 (10), 408 (23), 398 (5), 393 (13), 383 (4), 375 (13), 365 (12), 363 (13), 329 (12), 327 (12), 301 (23), 300 (23), 250 (60), 249 (30), 185 (12), 161 (23), 122 (C7H6O2, 100), 105 (80), 81 (26), 77 (43), 69 (27), 51 (27). | | 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 | 4.00-4.14 | | 03-Ha | 4.00-4.14 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.12 | | 09-Ha | 3.50 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.10 | | 19-Me | 0.98 | | 21-Me | 1.68 | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.30 | | 27-Me | 1.33 | | O-Ac | 1.84 (3H) | | other | 7.34 (3H), 8.18 (2H), |
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| M.P. | 147-149 °C | | [α]D20 | + 63.2 ? 2 ° (c 0.65; MeOH) | | IR (KBr) ν max (cm-1) | 3220-3300 (OH), 1730, 1660 (cyclohexenone), 1610, 1585, 1285 | | UV (EtOH) λ max (log ε) | 234 (4.11) |
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Permanent link to this datasheet: VITICOSTERONE E 22-BENZOATE
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