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Year of first isolation: |
2025 |
| Formula: | C29H46O6 |
| Molecular weight: | 490 |
| Occurence in plants: |
Dianthus superbus L. (Caryophyllaceae) [Fungi] » 
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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)O[C@H](C)O[C@@H]5CCC(C)(O)C)=O)([H])C[C@@H](O)CC1 » 
| | IUPAC Name | (3S,5R,10R,13R,14S,17S)-3,14-dihydroxy-17-((2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl)-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 ] | DUPLPKHURAIIDW-RTPDZSHVSA-N | | InChI | InChI=1S/C29H46O6/c1-17-34-24(10-11-25(2,3)32)28(6,35-17)23-9-14-29(33)20-16-22(31)21-15-18(30)7-12-26(21,4)19(20)8-13-27(23,29)5/h16-19,21,23-24,30,32-33H,7-15H2,1-6H3/t17-,18+,19?,21+,23+,24-,26-,27-,28-,29-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| [M+Na]+ found 513.3194, calc. for C29H46O6Na+ 513.3192 |
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| CD3OD | | 01 | 33.2 | | 02 | 31.6 | | 03 | 65.4 | | 04 | 32.4 | | 05 | 52.3 | | 06 | 206.8 | | 07 | 122.0 | | 08 | 168.2 | | 09 | 34.5 | | 10 | 37.6 | | 11 | 21.6 | | 12 | 32.4 | | 13 | 48.4 | | 14 | 85.3 | | 15 | 31.6 | | 16 | 22.7 | | 17 | 51.3 | | 18 | 17.6 | | 19 | 24.4 | | 20 | 85.4 | | 21 | 23.7 | | 22 | 85.7 | | 23 | 24.7 | | 24 | 42.2 | | 25 | 71.1 | | 26 | 28.9 | | 27 | 29.5 | | [1]' | 102.4 | | [2]' | 22.0 |
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| CD3OD | | 01-Ha | 1.56 (m) | | 01-Hb | - | | 02-Ha | 1.95 (m) | | 02-Hb | 1.61 (m) | | 03-He | 3.98 (m) | | 04-Ha | 2.08 (m) | | 04-Hb | 1.80 (m) | | 05-H | 2.42 (dd, 12.3, 4.0) | | 07-H | 5.81 (d, 2.3) | | 09-H | 3.19 (m) | | 11-Ha | 1.72 (m) | | 11-Hb | - | | 12-Ha | 2.08 (m) | | 12-Hb | 1.80 (m) | | 15-Ha | 1.95 (m) | | 15-Hb | 1.61 (m) | | 16-Ha | 1.92 (m) | | 16-Hb | - | | 17-H | 2.35 (t, 8.5) | | 18-Me | 0.86 (s) | | 19-Me | 0.96 (s) | | 21-Me | 1.15 (s) | | 22-H | 3.65 (dd, 8.9, 3.3) | | 23-Ha | 1.56 (m) | | 23-Hb | - | | 24-Ha | 1.74 (m) | | 24-Hb | 1.50 (m) | | 26-Me | 1.20 (s) | | 27-Me | 1.21 (s) | | [1]'-H | 5.06 (q, 4.8) | | [2]'-Me | 1.29 (d, 4.8) |
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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: 5β-3S-2-DEOXY-1"-NOR-20-HYDROXY-ECDYSONE-20,22-MONOACETONIDE
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