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Year of first isolation: |
2020 |
| Formula: | C27H42O7 |
| Molecular weight: | 478 |
| Occurence in plants: |
Niedenzuella multiglandulosa [Malpighiaceae] »  ![Wikipedia: Niedenzuella multiglandulosa [Malpighiaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@@]12[C@@](C(CC3=C2CC[C@@]4(C)C3=CC[C@@H]4[C@]([C@H](O)CCC(C)(O)C)(O)C)=O)(O)C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5S,10R,13R,17S)-2,3,5-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,7,10,11,12,13,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | VFLXLHJYUDMQAA-VBQMQKFESA-N | | InChI | InChI=1S/C27H42O7/c1-23(2,32)10-9-21(30)26(5,33)20-7-6-16-15-12-22(31)27(34)14-19(29)18(28)13-25(27,4)17(15)8-11-24(16,20)3/h6,18-21,28-30,32-34H,7-14H2,1-5H3/t18-,19+,20-,21+,24-,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | HR-ESIMS | 479.3002 [M+H]+, calc. for C27H42O7 478.2931 (∆ ppm = -1.5) |
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| DMSO-d6 | | 01 | 34.0 | | 02 | 67.8 | | 03 | 68.3 | | 04 | 35.4 | | 05 | 79.9 | | 06 | 208.6 | | 07 | 39.2 | | 08 | 121.3 | | 09 | 136.9 | | 10 | 48.2 | | 11 | 22.2 | | 12 | 36.5 | | 13 | 45.4 | | 14 | 147.8 | | 15 | 119.3 | | 16 | 30.4 | | 17 | 55.8 | | 18 | 17.9 | | 19 | 23.6 | | 20 | 75.1 | | 21 | 20.0 | | 22 | 76.5 | | 23 | 26.0 | | 24 | 41.4 | | 25 | 68.7 | | 26 | 29.8 | | 27 | 29.0 |
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| DMSO-d6 | | 01-Ha | 1.73 (dd, 14.2, 3.1) 1.66 (m) | | 01-He | 1.66 (m) | | 02-Ha | 3.29 | | 03-He | 3.80 (dq, 6.3, 3.3) | | 04-Ha | 1.98 (dd, 14.4, 3.3) | | 04-He | 1.62 (dd, 14.3, 3.3) | | 05-H | - | | 07-H | 3.42 's, 21.1), 2.69 (d, 21.1) | | 09-H | - | | 11-H | 2.24 (m) | | 12-Ha | 2.14 (dt, 12.4; 4.0) | | 12-He | 1.46 (m) | | 15-H | 5.40 (t, 3.0, 2.1) | | 15-Ha | 1.86 (m) | | 16-Ha | 2.55 (ddd, 16.5, 10.7, 2.1) | | 16-Hb | 2.04 (ddd, 16.5, 7.6, 3.0) | | 17-H | 1.89 (dd, 10.7, 7.6) | | 18-Me | 0.96 (s) | | 19-Me | 0.84 (s) | | 21-Me | 1.11 (s) | | 22-H | 3.15 (dd, 11.5, 4.0) | | 23-Ha | 1.12 (m) | | 23-Hb | 1.45 (m) | | 24-Ha | 1.65 (m) | | 24-Hb | 1.24 (m) | | 25-H | - | | 26-Me | 1.07 (s) | | 27-Me | 1.04 (s) | | [other] 02-OH | n.o. | | [other] 03-OH | 4.73 (d, 6.3) | | [other] 05-OH | 5.44 (s) | | [other] 20-OH | 3.66 (s) | | [other] 22-OH | 4.36 (d, 4.0) | | [other] 25-OH | 4.07 (s) |
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| M.P. | — °C ; | | [α]D26 | +7 ° (c = 1 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 224 (-) ; |
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Permanent link to this datasheet: 5-HYDROXYPODECDYSONE B
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