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Year of first isolation: |
2015 |
| Formula: | C29H42O8 |
| Molecular weight: | 518 |
| Occurence in plants: |
Ajuga turkestanica [Lamiaceae (alt. Labiatae)] »  ![Wikipedia: Ajuga turkestanica [Lamiaceae (alt. Labiatae)]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | 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]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H]1CC(=C(C(=O)O1)C)CC)O)O)C)O)C » 
| | IUPAC Name | (R)-4-ethyl-6-((R)-1-hydroxy-1-((2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl)-3-methyl-5,6-dihydro-2H-pyran-2-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | QODHCBJSKILZIQ-MWPSDTLYSA-N | | InChI | InChI=1S/C29H42O8/c1-6-15-9-23(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-11-18(30)16-10-19(31)20(32)12-26(16,3)24(17)21(33)13-27(22,29)4/h11,16,19-24,31-33,35-36H,6-10,12-13H2,1-5H3/t16-,19+,20-,21+,22-,23+,24+,26-,27+,28+,29+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HRESI-MS | 541.27651 [M+Na]+, expected 541.27719 for C29H42O8Na | | ESI-MS m/z | 519 [M+H]+, 501 [MH - H2O]+, 483 [MH - 2H2O]+, 465 [MH - 3H2O]+, 447 [MH - 4H2O]+, 429 [MH - 5H2O]+ |
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| D2O | | 01 | 39.3 | | 02 | 69.6 | | 03 | 69.6 | | 04 | 33.8 | | 05 | 53.5 | | 06 | * | | 07 | 124.4 | | 08 | * | | 09 | 43.7 | | 10 | 40.7 | | 11 | 70.4 | | 12 | 43.8 | | 13 | 49.1 | | 14 | 87.1 | | 15 | 32.6 | | 16 | 22.5 | | 17 | 51.0 | | 18 | 20.1 | | 19 | 25.4 | | 20 | 78.1 | | 21 | 22.2 | | 22 | 84.4 | | 23 | 30.7 | | 24 | 161.7 | | 25 | 122.2 | | 26 | 173.5 | | 27 | 14.6 | | 28 | 29.4 | | 29 | 13.1 |
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| D2O | | 01-Ha | 1.40 (t, 13) | | 01-He | 2.48 (dd, 13, 3.7) | | 02-Ha | 4.10 (m, w1/2 = 10) | | 03-He | 4.10 (m, w1/2 = 10) | | 04-Ha | 1.75 | | 04-He | 1.79 | | 05-H | 2.32 | | 07-H | 6.00 (d, 2.5) | | 09-H | 3.14 (dd, 8.6, 2.5) | | 11-Ha | 4.21 (m, w1/2 = 27) | | 12-Ha | 2.10 (m) | | 12-He | 2.15 (m) | | 15-Ha | 2.10 | | 15-Hb | 1.70 | | 16-Ha | 1.94 | | 16-Hb | 1.88 | | 17-H | 2.53 (t, 9.5) | | 18-Me | 0.84 (s) | | 19-Me | 1.10 (s) | | 21-Me | 1.36 (s) | | 22-H | 4.38 (dd, 13.4, 3.5) | | 23-Ha | 2.62 (t, br) | | 23-Hb | 2.46 | | 24-Ha | - | | 26-Me | - | | 27-Me | 1.87 (s) | | 28-CH2 | 2.38 (q, 7.2) | | 29-Me | 1.1O (t, 7.2) |
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| M.P. | °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: 11-HYDROXY-24-DEHYDRO-CAPITASTERONE
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