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Year of first isolation: |
2025 |
| Formula: | C27H44O6 |
| Molecular weight: | 478 |
| Occurence in plants: |
Helleborus niger [Ranunculaceae] »  ![Wikipedia: Helleborus niger [Ranunculaceae]](/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(C=C3C2C[C@@H](O)[C@@]4(C)[C@@]3(O)CC[C@]4([H])[C@](C)(CCCC(C)(O)C)O)=O)([H])C[C@H](O)CC1 » 
| | IUPAC Name | (3R,5R,10R,12R,13S,14R,17S)-17-((S)-2,6-dihydroxy-6-methylheptan-2-yl)-3,12,14-trihydroxy-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 ] | DQDGVCJBZFOCSZ-OWLUYIGASA-N | | InChI | InChI=1S/C27H44O6/c1-23(2,31)9-6-10-25(4,32)21-8-12-27(33)18-14-20(29)19-13-16(28)7-11-24(19,3)17(18)15-22(30)26(21,27)5/h14,16-17,19,21-22,28,30-33H,6-13,15H2,1-5H3/t16-,17?,19+,21-,22-,24-,25+,26+,27-/m1/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | | | ESI-HR-TOF-MS (positive ion mode) m/z | 487.3038 [M+Na]+ calculated for C27H44NaO6 487.3036 |
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| CD3OD | | 01 | 34.7 | | 02 | 31.3 | | 03 | 70.1 | | 04 | 35.2 | | 05 | 57.6 | | 06 | 204.8 | | 07 | 122.5 | | 08 | 166.3 | | 09 | 34.7 | | 10 | 37.7 | | 11 | 28.8 | | 12 | 71.5 | | 13 | 52.7 | | 14 | 87.1 | | 15 | 31.8 | | 16 | 24.6 | | 17 | 58.8 | | 18 | 13.3 | | 19 | 23.7 | | 20 | 75.7 | | 21 | 27.7 | | 22 | 38.8 | | 23 | 20.0 | | 24 | 45.7 | | 25 | 71.5 | | 26 | 29.4 | | 27 | 29.0 |
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| CD3OD | | 01-Ha | 1.90 (m) | | 01-Hb | 1.19 (m) | | 02-Ha | 1.83 (m) | | 02-Hb | 1.54 (m) | | 03-He | 3.58 (m, w1/2 = 24;2) | | 04-Ha | 1.71 (m) | | 04-Hb | 1.45 (m) | | 05-H | 2.06 (dd, 13.4, 3.6) | | 07-H | 5.86 (d, 2.5) | | 09-H | 3.41 (ddd,12.2, 7.0, 2.5) | | 11-Ha | 1.90 (m) | | 11-Hb | 1.46 (m) | | 12-H | 4.30 (dd, 11.1, 5.3) | | 15-Ha | 2.04 (m) | | 15-Hb | 1.67 (m) | | 16-Ha | 1.94 (m) | | 16-Hb | 1.61 (m) | | 17-H | 2.74 (br dd, 10.3, 10.3) | | 18-Me | 0.77 (s) | | 19-Me | 0.92 (s) | | 21-Me | 1.20 (s) | | 22-Ha | 1.64 (m) | | 22-Hb | 1.58 (m) | | 23-Ha | 1.64 (m) | | 23-Hb | 1.58 (m) | | 24-Ha | 1.44 (m) | | 24-Hb | 1.44 (m) | | 26-Me | 1.19 (s) | | 27-Me | 1.19 (s) |
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| M.P. | — °C | | [α]D25 | +28.4 (c 0.065 ; MeOH) | | IR (KBr) ν max (cm-1) | 3348, 1659 | | UV (MeOH) λ max (log ε) | 239.0 , 205.6 nm (-) |
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Permanent link to this datasheet: 3α,12β,14α,20S,25-PENTAHYDROXY-5β-CHOLEST-7-EN-6-ONE
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