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Year of first isolation: |
2023 |
| Formula: | C33H52O8 |
| Molecular weight: | 576 |
| 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@]4([H])[C@@]5(C)OC(C)(C)O[C@@H]5CCC(C)(O)C)=O)([H])C[C@@H](OC([C@H](O)C)=O)CC1 » 
| | IUPAC Name | (3S,5R,10R,13R,14S,17S)-14-hydroxy-17-((4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl)-10,13-dimethyl-6-oxo-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 ] | NODWAUACUKVCHA-USQVYKFYSA-N | | InChI | InChI=1S/C33H52O8/c1-19(34)27(36)39-20-9-14-30(6)21-10-15-31(7)25(11-16-33(31,38)22(21)18-24(35)23(30)17-20)32(8)26(12-13-28(2,3)37)40-29(4,5)41-32/h18-21,23,25-26,34,37-38H,9-17H2,1-8H3/t19-,20+,21?,23+,25+,26-,30-,31-,32-,33-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 599.3554 [M+Na]+ , calculated for C33H52O8Na+ 599.3560 |
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| CD3OD | | 01 | 28.8 | | 01' | 174.3 | | 02 | 24.9 | | 02' | 66.6 | | 03 | 68.7 | | 03' | 19.3 | | 04 | 29.1 | | 05 | 51.7 | | 06 | 204.5 | | 07 | 120.5 | | 08 | 166.9 | | 09 | 33.4 | | 10 | 36.20 | | 11 | 20.2 | | 12 | 31.1 | | 13 | 47.4 | | 14 | 84.0 | | 15 | 30.3 | | 16 | 21.1 | | 17 | 49.1 | | 18 | 16.4 | | 19 | 23.0 | | 20 | 84.5 | | 21 | 21.2 | | 22 | 81.9 | | 23 | 23.4 | | 24 | 40.8 | | 25 | 69.7 | | 26 | 28.1 | | 27 | 27.6 |
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| CD3OD | | 01-Ha | 1.37 (m) | | 01-Hb | 1.76 (m) | | 02-Ha | 1.81 (m) | | 02-He | 1.90 (m) | | 03-He | 5.12 (br, s) | | 04-Ha | 1.87 (m) | | 04-Hb | 1.72 (m) | | 05-H | 2.35 (m) | | 07-H | 5.85 (d, 2.2) | | 09-H | 3.25 (m) | | 11-Ha | 1.76 (m) | | 11-Hb | 1.68 (m) | | 12-Ha | 2.14 (m) | | 12-Hb | 1.86 (m) | | 15-Ha | 2.00 (m) | | 15-Hb | 1.64 (m) | | 16-Ha | 2.07 (m) | | 16-Hb | 1.90 (m) | | 17-H | 2.35 (m) | | 18-Me | 0.85 (s) | | 19-Me | 1.00 (s) | | 20-H | - | | 21-Me | 1.20 (s) | | 22-H | 3.71 (m) | | 23-Ha | 1.75 (m) | | 23-Hb | 1.56 (m) | | 24-Ha | 1.76 (m) | | 24-Hb | 1.52 (m) | | 26-Me | 1.23 (s) | | 27-Me | 1.22 (s) | | [2]"-Me | 1.34 (s) | | [2]'-H | 4.30 (q, 6.8) | | [3]"-Me | 1.41 (s) | | [3]'-Me | 1.42 (d, 7.0) |
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Permanent link to this datasheet: SUPERECDYSONE E
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