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Year of first isolation: |
2023 |
| Formula: | C27H40O5 |
| Molecular weight: | 444 |
| 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@@]12C(C[C@@H](O)CC1)=C(O)C(C3=C2CC[C@@]4(C)C3=CC[C@]4([H])[C@@H]([C@H](O)CCC(C)(O)C)C)=O » 
| | IUPAC Name | (3S,10R,13R,17R)-17-((2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl)-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,10,11,12,13,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | CGMFZNJRACGYTJ-TURODPQISA-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 (negative ion mode) m/z | 467.2766 [M+Na]+ , calculated for C27H40O5Na+ 427.2773 |
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| DMSO-d6 | | 01 | 336.0 | | 02 | 31.0 | | 03 | 70.5 | | 04 | 33.1 | | 05 | 132.2 | | 06 | 143.2 | | 07 | 179.9 | | 08 | 124.1 | | 09 | 164.3 | | 10 | 41.3 | | 11 | 24.2 | | 12 | 35.8 | | 13 | 46.3 | | 14 | 142.2 | | 15 | 126.3 | | 16 | 36.1 | | 17 | 53.4 | | 18 | 15.8 | | 19 | 24.0 | | 20 | 40.6 | | 21 | 13.3 | | 22 | 73.1 | | 23 | 24.5 | | 24 | 41.8 | | 25 | 69.3 | | 26 | 29.6 | | 27 | 30.3 |
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| DMSO-d6 | | 01-Ha | 1.09 (m) | | 01-Hb | 2.13 (m) | | 02-Ha | 1.58 (m) | | 02-He | 1.79 (m) | | 03-He | 3.34 (M) | | 04-Ha | 1.87 (m) | | 04-Hb | 1.97 (t, 12.0) | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Ha | 2.56 (m) | | 11-Hb | 2.56 (m) | | 12-Ha | 2.08 (m) | | 12-Hb | 1.40 (m) | | 15-Ha | - | | 15-Hb | - | | 16-Ha | 2.30 (m) | | 16-Hb | 2.22 (m) | | 17-H | 1.50 (m) | | 18-Me | 0.81 (s) | | 19-Me | 1.26 (s) | | 20-H | 1.81 (m) | | 21-Me | 0.91 (d, 6.0) | | 22-H | 3.42 (m) | | 23-Ha | 1.32 (m) | | 23-Hb | 1.15 (m) | | 24-Ha | 1.67 (m) | | 24-Hb | 1.25 (m) | | 26-Me | 1.05 (s) | | 27-Me | 1.07 (s) |
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| M.P. | — °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | 1616 | | UV (MeOH) λ max (log ε) | 291 nm (4.41) ; |
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Permanent link to this datasheet: SUPERECDYSONE F
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