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Year of first isolation: |
2025 |
| Formula: | C29H44O6 |
| Molecular weight: | 488 |
| Occurence in plants: |
Tournefortia sibirica [Boraginaceae] » 
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| Occurence in animals: |
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Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)([C@@H]5OC(C)(C)/C(C5)=C\C)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5R,10R,13R,14S,17S)-17-((R)-1-((R,Z)-4-ethylidene-5,5-dimethyltetrahydrofuran-2-yl)-1-hydroxyethyl)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | KCZKUJYIQDFBCZ-YWNCAGBASA-N | | InChI | InChI=1S/C29H44O6/c1-7-16-12-24(35-25(16,2)3)28(6,33)23-9-11-29(34)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h7,13,17,19,21-24,31-34H,8-12,14-15H2,1-6H3/b16-7-/t17?,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 471.3099 [M+H-H2O]+, calcd 471.3105 for C29H43O3+ |
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| C5D5N | | 01 | 38.3 | | 02 | 68.5 | | 03 | 68.4 | | 04 | 32.0 | | 05 | 51.8 | | 06 | 203.9 | | 07 | 122.0 | | 08 | 166.5 | | 09 | 34.7 | | 10 | 39.0 | | 11 | 21.4 | | 12 | 31.9 | | 13 | 47.9 | | 14 | 84.5 | | 15 | 32.8 | | 16 | 22.1 | | 17 | 51.7 | | 18 | 18.3 | | 19 | 24.8 | | 20 | 75.4 | | 21 | 21.4 | | 22 | 81.9 | | 23 | 37.2 | | 24 | 147.8 | | 25 | 81.2 | | 26 | 27.8 | | 27 | 26.4 | | 28 | 114.4 | | 29 | 14.0 |
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| C5D5N | | 01-Ha | 2.15 | | 01-Hb | 1.92 | | 02-Ha | 4.21 (d, 8.2) | | 03-He | 4.27 (br s) | | 04-Ha | 2.15 | | 04-Hb | 1.92 | | 05-H | 3.04 (br d, 9.8) | | 07-H | 6.27 (br s) | | 09-H | 3.61 (br s) | | 11-Ha | 1.92 | | 11-Hb | 1.72 | | 12-Ha | 2.67 | | 12-Hb | 1.92 | | 15-Ha | 1.892 | | 15-Hb | 2.15 | | 16-Ha | 2.15 | | 16-Hb | 2.38 | | 17-H | 2.92 (t, 8.7) | | 18-Me | 1.06 (s) | | 19-Me | 1.08 (s) | | 21-Me | 1.44 (s) | | 22-H | 4.07 (dd, 10.8, 5.3) | | 23-Ha | 2.67 | | 23-Hb | 2.38 | | 26-Me | 1.41 (s) | | 27-Me | 1.40 (s) | | 28-H | 5.25 (q, 7.1) | | 29-Me | 1.58 (d, 7.1) |
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| M.P. | — °C | | [α]D25 | + 37.5 (c 0.05 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | nm (-) |
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Permanent link to this datasheet: (24Z)-22,25-EPOXY-2,3,14,20-TETRAHYDROXY-28-METHYLERGOSTA-7,24(28)-DIEN-6-ONE
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