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Year of first isolation: |
2021 |
| Formula: | C27H42O7 |
| Molecular weight: | 478 |
| 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 | | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C[C@]12CCC3=C([C@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O[H])O[H])O[H])C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O[H])O[H])C)O[H] » 
| | IUPAC Name | (2S,3R,10R,13R,17S)-2,3,6-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,10,11,12,13,16,17-decahydro-7H-cyclopenta[a]phenanthren-7-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | BGWQNGDNVIJHPA-QCUJNDDWSA-N | | InChI | InChI=1S/C27H42O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h14,17-20,28-31,33-34H,6-13H2,1-5H3/t14-,17-,18+,19+,20-,25+,26-,27-/m1/s1 |
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| HRESIMS (positive ion mode) m/z
| 479.30065 [M+H]+, calculated for C27H43O7 479.30033 |
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| DMSO-d6 | | 01 | 40.3 | | 02 | 68.0 | | 03 | 71.7 | | 04 | 26.8 | | 05 | 133.2 | | 06 | 142.6 | | 07 | 180.2 | | 08 | 131.5 | | 09 | 164.7 | | 10 | 40.5 | | 11 | 22.4 | | 12 | 35.0 | | 13 | 40.4 | | 14 | 46.4 | | 15 | 30.2 | | 16 | 25.2 | | 17 | 50.8 | | 18 | 23.8 | | 19 | 26.5 | | 20 | 75.6 | | 21 | 19.9 | | 22 | 76.4 | | 23 | 26.0 | | 24 | 41.3 | | 25 | 68.7 | | 26 | 29.0 | | 27 | 29.9 |
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| DMSO-d6 | | 01-Hɑ | 1.14 | | 01-Hβ | 2.17 (dd, 14.0, 2.7) | | 02-Hɑ | 3.80 | | 03-Hɑ | 3.31 | | 04-Hɑ | 2.89 (dd, 12.2, 4.5) | | 04-Hβ | 2.35 (t, 12.2) | | 05-H | - | | 07-H | - | | 09-H | - | | 11-Hɑ | 2.22 | | 11-Hβ | 2.32 | | 12-Hɑ | 1.37 | | 12-Hβ | 1.72 | | 14-Hɑ | 2.43 (t, 8.1) | | 14-Hβ | 2.43 (t, 8.1) | | 15-Hɑ | 0.92 | | 15-Hβ | 2.08 | | 16-Hɑ | 1.50 | | 16-Hβ | 1.70 | | 17-Hɑ | 1.68 | | 18-Me | 1.10 (s) | | 19-Me | 1.36 (s) | | 20-H | - | | 21-Me | 1.13 (s) | | 22-H | 3.20 | | 23-H | 1.42, 1.13 | | 24-H | 1.64, 1.23 | | 25-H | - | | 26-Me | 1.03 (s) | | 27-Me | 1.05 (s) |
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| M.P. | — °C ; | | [α]D25 | +123.7° (c 0.130 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: 14β,14,15-DIHYDROCALONYSTERONE
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