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Year of first isolation: |
2021 |
| Formula: | C27H42O5 |
| Molecular weight: | 446 |
| Occurence in plants: |
Cyanotis arachnoidea [Commelinaceae] »  ![Wikipedia: Cyanotis arachnoidea [Commelinaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2C1(CC=C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)C)O[H])O[H] » 
| | IUPAC Name | (2S,3R,5R,10S,13S,14R,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,10,12,13,14,15,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 170325586 | InChiKey
[ ChemIDPlus: search ] | JXCJJXRHDADRNR-DPLZVJLISA-N | | InChI | InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h10,12,15,17,19,21-24,29-32H,6-9,11,13-14H2,1-5H3/t17-,19-,21+,22-,23-,24+,25-,26+,27+/m0/s1 |
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| HRESIMS (positive ion mode) m/z
| 447.31055 [M+H]+, calculated for C27H43O5 447.31050 |
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| MeOH-d4 | | 01 | 37.4 | | 02 | 69.0 | | 03 | 68.3 | | 04 | 36.3 | | 05 | 51.4 | | 06 | 206.1 | | 07 | 120.1 | | 08 | 158.4 | | 09 | 138.1 | | 10 | 40.9 | | 11 | 134.2 | | 12 | 44.4 | | 13 | 45.5 | | 14 | 53.3 | | 15 | 23.8 | | 16 | 23.0 | | 17 | 56.3 | | 18 | 13.6 | | 19 | 32.0 | | 20 | 77.5 | | 21 | 20.8 | | 22 | 77.9 | | 23 | 30.6 | | 24 | 37.7 | | 25 | 29.3 | | 26 | 22.9 | | 27 | 23.6 |
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| MeOH-d4 | | 01-Hɑ | 2.06 | | 01-Hβ | 1.71 (t, 12.5) | | 02-Hɑ | 3.63 | | 03-Hɑ | 3.83 | | 04-Hɑ | 1.42 | | 04-Hβ | 1.78 | | 05-Hɑ | 2.43 (dd, 12.5, 4.0) | | 05-Hβ | 2.43 (dd, 12.5, 4.0) | | 07-H | 5.58 | | 09-H | - | | 11-Hɑ | - | | 11-Hβ | 6.33 | | 12-Hɑ | 2.37 | | 12-Hβ | 2.67 | | 14-Hɑ | 2.56 (ddd, 11.0, 7.5, 2.0) | | 15-Hɑ | 1.93 | | 15-Hβ | 1.57 | | 16-Hɑ | 1.73 | | 16-Hβ | 2.02 | | 17-Hɑ | 1.89 (t, 9.5) | | 18-Me | 0.83 (s) | | 19-Me | 1.11 (s) | | 20-H | - | | 21-Me | 1.20 (s) | | 22-H | 3.32 | | 23-H | 1.52, 1.24 | | 24-H | 1.48, 1.24 | | 25-H | 1.57 | | 26-Me | 0.91 (d) | | 27-Me | 0.93 (d) |
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| M.P. | — °C ; | | [α]D25 | +58.0° (c 0.086 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: 14-DEOXY-DACRYHAINANSTERONE
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