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Year of first isolation: |
2003 |
| 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 | CC(C)CCC(=O)C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)C)O)O)C)O)C » 
| | IUPAC Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 163020665 | InChiKey
[ ChemIDPlus: search ] | RWBQKECPTANRKY-ZGJWNPGXSA-N | | InChI | InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-21,23,29-31,33-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,23+,24-,25+,26+,27+/m0/s1 |
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| HR-MS | 479.2917 [M+H]+, C27H43O6 requires 479.1930 | | CI-MS (NH3) m/z | | | ESI-MS m/z | 479 [M+H]+ |
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| C5D5N | | 01 | 39.6 | | 02 | 68.4 | | 03 | 68.1 | | 04 | 32.9 | | 05 | 52.5 | | 06 | 203.9 | | 07 | 122.4 | | 08 | 163.8 | | 09 | 42.8 | | 10 | 39.8 | | 11 | 68.8 | | 12 | 44.0 | | 13 | 48.2 | | 14 | 84.1 | | 15 | 31.9 | | 16 | 21.6 | | 17 | 51.4 | | 18 | 18.7 | | 19 | 24.9 | | 20 | 81.1 | | 21 | 25.5 | | 22 | 216.3 | | 23 | 35.0 | | 24 | 33.1 | | 25 | 27.8 | | 26 | 22.5 | | 27 | 22.5 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.58 (m) | | 03-He | 4.21 (m) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.27 (br, s) | | 09-H | | | 11-He | 3.86 (m) | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.18 (s) | | 19-Me | 1.31 (s) | | 21-Me | 1.64 (s) | | 22-H | | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-Me | 0.77 (br, t) | | 27-Me | 0.77 (br, t) |
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| M.P. | 144-147 °C ; | | [α]D20 | ° (c ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | () ; |
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Permanent link to this datasheet: 22-OXO-AJUGASTERONE C
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