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Year of first isolation: |
2025 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/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)C3=CC[C@]4([H])[C@](C)([C@H](O)CCC(C)(O)C)O)=O)([H])C[C@@H](O)[C@@H](O)C1 » 
| | IUPAC Name | (2S,3R,5S,10R,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | ZYXLMHXQZHELAP-WCZIVJJJSA-N | | InChI | InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-33H,7-11,13-14H2,1-5H3/t17?,18-,20-,21+,22+,23-,25+,26-,27-/m1/s1 |
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| EI-MS m/z (relative intensity %) | 463.3 (M+H, 22.2), 427 (16.4), 409.1 (44.4), 391.1 (2.5), 353 (7.5), 329.1 (5.3), 301.1 (100), 299.1 (8.6), 283.1 (5.8), 127 (4.3) |
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| DMSO-d6 | | 01 | 42.2 | | 02 | 68.4 | | 03 | 70.8 | | 04 | 24.1 | | 05 | 53.8 | | 06 | 198.8 | | 07 | 121.2 | | 08 | 154.0 | | 09 | 50.5 | | 10 | 38.2 | | 11 | 20.12 | | 12 | 39.0 | | 13 | 47.0 | | 14 | 148.9 | | 15 | 128.2 | | 16 | 30.5 | | 17 | 57.2 | | 18 | 19.5 | | 19 | 14.9 | | 20 | 75.0 | | 21 | 20.11 | | 22 | 76.5 | | 23 | 26.0 | | 24 | 41.4 | | 25 | 68.8 | | 26 | 29.0 | | 27 | 30.0 |
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| DMSO-d6 | | 01-Ha | 1.42 | | 01-Hb | 1.91 | | 02-Ha | 3.76 | | 03-He | 3.39 | | 04-Ha | 1.72 | | 04-Hb | 1.49 | | 05-H | 2.21 | | 07-H | 6.01 | | 09-H | 2.24 | | 11-Ha | 1.71 | | 11-Hb | 1.57 | | 12-Ha | 1.44 | | 12-Hb | 2.14 | | 15-H | 6.02 | | 16-Ha | 2.10 | | 16-Hb | 2.51 | | 17-H | 2.00 | | 18-Me | 1.02 | | 19-Me | 0.89 | | 21-Me | 1.10 | | 22-H | 3.13 | | 23-Ha | 1.45 | | 23-Hb | 1.12 | | 24-Ha | 1.65 | | 24-Hb | 1.25 | | 25-H | — | | 26-Me | 1.04 | | 27-Me | 1.07 |
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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: 5α-STACHYSTERONE B
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