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Year of first isolation: |
2023 |
| Formula: | C30H48O7 |
| Molecular weight: | 520 |
| Occurence in plants: |
Dianthus superbus [Caryophyllaceae] »  ![Wikipedia: Dianthus superbus [Caryophyllaceae]](/images/wikipedia.png)
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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@@H]4[C@](C)([C@H](O)CCC(C)(O)C)O)=O)([H])C[C@@H](OC([C@H](O)C)=O)CC1 » 
| | IUPAC Name | (3S,5R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (2R)-2-hydroxypropanoate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | HIYWFGLDAHTBDP-FCFTYOORSA-N | | InChI | InChI=1S/C27H40O5/c1-15(21(29)10-11-25(2,3)32)17-6-7-18-22-19(9-13-26(17,18)4)27(5)12-8-16(28)14-20(27)23(30)24(22)31/h7,15-17,21,28-30,32H,6,8-14H2,1-5H3/t15-,16-,17+,21+,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 543.3289 [M+Na]+ , calculated for C30H48O7Na+ 543.3298 |
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| CD3OD | | 01 | 28.8 | | 01' | 174.3 | | 02 | 24.9 | | 02' | 66.5 | | 03 | 68.7 | | 03' | 19.3 | | 04 | 29.0 | | 05 | 51.8 | | 06 | 204.2 | | 07 | 120.3 | | 08 | 167.0 | | 09 | 32.6 | | 10 | 36.0 | | 11 | 20.3 | | 12 | 30.8 | | 13 | 47.3 | | 14 | 83.8 | | 15 | 30.6 | | 16 | 25.6 | | 17 | 47.4 | | 18 | 14.8 | | 19 | 22.9 | | 20 | 42.1 | | 21 | 11.9 | | 22 | 73.9 | | 23 | 23.9 | | 24 | 40.9 | | 25 | 70.0 | | 26 | 28.2 | | 27 | 27.7 |
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| CD3OD | | 01-Ha | 1.42 (m) | | 01-Hb | 1.76 (m) | | 02-Ha | 1.81 (m) | | 02-He | 1.93 (m) | | 03-He | 5.12 (br, s) | | 04-Ha | 1.87 (m) | | 04-Hb | 1.71 (m) | | 05-H | 2.34 (m) | | 07-H | 5.86 (d, 2.2) | | 09-H | 3.26 (m) | | 11-Ha | 1.77 (m) | | 11-Hb | 1.69 (m) | | 12-Ha | 2.14 (m) | | 12-Hb | 1.85 (m) | | 15-Ha | 2.00 (m) | | 15-Hb | 1.63 (m) | | 16-Ha | 2.00 (m) | | 16-Hb | 1.54 (m) | | 17-H | 2.07 (m) | | 18-Me | 0.76 (s) | | 19-Me | 1.01 (s) | | 20-H | 1.79 (m) | | 21-Me | 0.97 (d, 6.7) | | 22-H | 3.62 (d, 10.6) | | 23-Ha | 1.59 (m) | | 23-Hb | 1.37 (m) | | 24-Ha | 1.81 (m) | | 24-Hb | 1.45 (m) | | 26-Me | 1.24 (s) | | 27-Me | 1.22 (s) | | [2]'-H | 4.30 (m) | | [3]'-Me | 1.42 (d, 7.0) |
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| M.P. | — °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | - nm (-) ; |
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Permanent link to this datasheet: SUPERECDYSONE C
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