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Year of first isolation: |
2021 |
| Formula: | C27H40O6 |
| Molecular weight: | 460 |
| 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(=O)C(C)(C1CCC2(C1(CC=C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | CC(C)CCC([C@@](C)([C@H]1CC[C@@]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])=O » 
| | IUPAC Name | (2S,3R,5R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-((R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-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 | 170325770 | InChiKey
[ ChemIDPlus: search ] | FGVSLGUJXWEAGT-GDQRBCJQSA-N | | InChI | InChI=1S/C27H40O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h8,12,15,18,20-22,29-30,32-33H,6-7,9-11,13-14H2,1-5H3/t18-,20+,21-,22-,24+,25+,26+,27+/m0/s |
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| HRESIMS (positive ion mode) m/z
| 461.28981 [M+H]+, calculated for C27H41O6 461.28977 |
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| MeOH-d4 | | 01 | 37.3 | | 02 | 68.8 | | 03 | 68.4 | | 04 | 35.8 | | 05 | 51.7 | | 06 | 206.9 | | 07 | 119.4 | | 08 | 156.2 | | 09 | 136.3 | | 10 | 40.7 | | 11 | 133.7 | | 12 | 39.0 | | 13 | 48.2 | | 14 | 84.5 | | 15 | 31.5 | | 16 | 22.0 | | 17 | 51.8 | | 18 | 18.1 | | 19 | 31.7 | | 20 | 81.8 | | 21 | 25.2 | | 22 | 217.4 | | 23 | 35.5 | | 24 | 33.9. | | 25 | 28.9 | | 26 | 22.9 | | 27 | 22.9 |
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| MeOH-d4 | | 01-Hɑ | 2.09 | | 01-Hβ | 1.71 (t, 12.5) | | 02-Hɑ | 3.73 | | 03-Hɑ | 3.85 | | 04-Hɑ | 1.59 | | 04-Hβ | 1.77 | | 05-Hɑ | 2.45 (dd, 12.5, 4.0) | | 05-Hβ | 2.45 (dd, 12.5, 4.0) | | 07-H | 5.74 | | 09-H | - | | 11-Hɑ | - | | 11-Hβ | 6.30 | | 12-Hɑ | 2.83 | | 12-Hβ | 2.43 | | 14-Hɑ | - | | 15-Hɑ | 1.79 | | 15-Hβ | 1.95 | | 16-Hɑ | 1.55 | | 16-Hβ | 1.79 | | 17-Hɑ | 2.76 (t, 9.5) | | 18-Me | 0.88 (s) | | 19-Me | 1.11 (s) | | 20-H | - | | 21-Me | 1.40 (s) | | 22-H | - | | 23-H | 2.67 | | 24-H | 1.46 | | 25-H | 1.56 | | 26-Me | 0.92 (d, 6.5) | | 27-Me | 0.92 (d, 6.5) |
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| M.P. | — °C ; | | [α]D25 | +51.3° (c 0.170 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 245 nm (-) ; |
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Permanent link to this datasheet: 22-OXO-DACRYHAINANSTERONE
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