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Year of first isolation: |
2015 |
| Formula: | C19H26O5 |
| Molecular weight: | 334 |
| Occurence in plants: |
Callisia fragrans [Commelinaceae] »  ![Wikipedia: Callisia fragrans [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CC=C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1C2=CC[C@]2([C@]1(CC[C@@H]2O)O)C)C » 
| | IUPAC Name | (2S,3R,5R,10S,13R,14R,17S)-2,3,14,17-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 122223273 | InChiKey
[ ChemIDPlus: search ] | YEEJXCPTBFKPOA-FMOWTBFZSA-N | | InChI | InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h3,7,12,14-16,21-24H,4-6,8-9H2,1-2H3/t12-,14+,15-,16-,17+,18+,19+/m0/s1 |
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| EI-MS m/z (relative intensity %) | | | HR-ESI-MS | m/z 369.1478 [M+Cl] (calc. 369.1470 for C19H26O5Cl) | | CI-MS (NH3) m/z | |
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| CD3OD | | 01 | 37.4 | | 02 | 68.7 | | 03 | 68.3 | | 04 | 35.8 | | 05 | 51.6 | | 06 | 207.0 | | 07 | 118.8 | | 08 | 155.7 | | 09 | 136.5 | | 10 | 41.0 | | 11 | 134.0 | | 12 | 35.3 | | 13 | 47.9 | | 14 | 82.6 | | 15 | 31.1 | | 16 | 30.1 | | 17 | 78.9 | | 18 | 15.9 | | 19 | 31.6 |
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| CD3OD | | 01-Ha | 1.73 (dd, 12.5, 12.5) | | 01-He | 2.11 (dd, 3.0, 12.5) | | 02-Ha | 3.74 (ddd, 3.0, 3.0, 12.5) | | 03-He | 3.87 (ddd, 3.0, 3.0, 3.5) | | 04-Ha | 1.59 (ddd, 3.0, 3.5, 13.5) | | 04-He | 1.78 (ddd, 3.0, 12.5, 13.5) | | 05-H | 2.47 (dd, 3.5, 12.5) | | 07-H | 5.75 (s) | | 11-H | 6.39 (br, d, 6.5) | | 12-Ha | 2.21 (dd, 6.5, 17.5) | | 12-He | 2.66 (d, 17.5) | | 15-Ha | 1.85 (m) | | 15-Hb | 2.12 (m) | | 16-Ha | 1.61 (m) | | 16-Hb | 2.33 (m) | | 17-H | 4.44 (dd, 7.0, 9.0) | | 18-Me | 0.76 (s) | | 19-Me | 1.13 (s) |
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| M.P. | °C ; | | [a]D25 | + 35.6 (c = 0.1; MeOH) | | IR (KBr) nmax (cm-1) | 3340, 1650, 1601 | | UV (EtOH) lmax (log e) | () ; |
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Permanent link to this datasheet: CALLECDYSTEROL C
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