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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@]4([H])[C@](C)([C@H](OC([C@@H](O)C)=O)CCC(C)(O)C)O)=O)([H])C[C@@H](O)CC1 » 
| | IUPAC Name | (2R,3R)-2-((3S,5R,10R,13R,14S,17S)-3,14-dihydroxy-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)-2,6-dihydroxy-6-methylheptan-3-yl (2S)-2-hydroxypropanoate | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | NFNDOQMMEYZHPN-VWUPDISBSA-N | | InChI | InChI=1S/C30H48O8/c1-17(31)25(34)38-24(10-11-26(2,3)35)29(6,36)23-9-14-30(37)20-16-22(33)21-15-18(32)7-12-27(21,4)19(20)8-13-28(23,30)5/h16-19,21,23-24,31-32,35-37H,7-15H2,1-6H3/t17-,18-,19?,21-,23-,24+,27+,28+,29+,30+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 543.3294 [M+Na]+ , calculated for C30H48O7Na+ 543.3298 |
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| CD3OD | | 01 | 28.5 | | 01' | 174.9 | | 02 | 27.7 | | 02' | 66.6 | | 03 | 64.1 | | 03' | 19.3 | | 04 | 31.8 | | 05 | 51.0 | | 06 | 205.4 | | 07 | 120.5 | | 08 | 166.5 | | 09 | 33.4 | | 10 | 36.2 | | 11 | 20.5 | | 12 | 30.9 | | 13 | 47.4 | | 14 | 83.9 | | 15 | 30.5 | | 16 | 25.2 | | 17 | 47.4 | | 18 | 14.7 | | 19 | 23.0 | | 20 | 39.0 | | 21 | 12.4 | | 22 | 78.1 | | 23 | 25.2 | | 24 | 40.0 | | 25 | 69.7 | | 26 | 28.1 | | 27 | 27.6 |
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| CD3OD | | 01-Ha | 1.48 (m) | | 01-Hb | 1.63 (m) | | 02-Ha | 1.65 (m) | | 02-He | 1.81 (m) | | 03-He | 4.00 (br, s) | | 04-Ha | 1.82 (m) | | 04-Hb | 1.58 (m) | | 05-H | 2.45 (dd, 12.2, 4.0) | | 07-H | 5.84 (d, 2.1) | | 09-H | 3.23 (m) | | 11-Ha | 1.75 (m) | | 11-Hb | 1.64 (m) | | 12-Ha | 2.12 (m) | | 12-Hb | 1.75 (m) | | 15-Ha | 2.01 (m) | | 15-Hb | 1.64 (m) | | 16-Ha | 2.03 (m) | | 16-Hb | 1.70 (m) | | 17-H | 2.11 (m) | | 18-Me | 0.73 (s) | | 19-Me | 0.99 (s) | | 20-H | 1.88 (m) | | 21-Me | 1.01 (d, 6.9) | | 22-H | 4.97 (m) | | 23-Ha | 2.04 (m) | | 23-Hb | 1.65 (m) | | 24-Ha | 1.56 (m) | | 24-Hb | 1.39 (m) | | 26-Me | 1.22 (s) | | 27-Me | 1.21 (s) | | [2]'-H | 4.27 (m) | | [3]'-Me | 1.41 (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 D
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