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Year of first isolation: |
2005 |
| Formula: | C28H44O7 |
| Molecular weight: | 492 |
| Occurence in plants: |
Chenopodium quinoa [https://en.wikipedia.org/wiki/Lygodium] »  ![Wikipedia: Chenopodium quinoa [https://en.wikipedia.org/wiki/Lygodium]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(CO)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)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]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CC(=C)C(CO)C)O)O)C)C »
| | IUPAC Name | (2S,3R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102210421 | InChiKey
[ ChemIDPlus: search ] | AMOJTYUVXMMRKI-COYKIRSDSA-N | | InChI | InChI=1S/C28H44O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,16-17,19,21-24,29,31-35H,1,6-10,12-14H2,2-5H3/t16?,17-,19?,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 |
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| ESI-MS m/z (negative ion) | 491 [M - H] ? |
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| C5D5N | | 01 | 37.8 | | 02 | 67.7 | | 03 | 66.6 | | 04 | 32.4 | | 05 | 51.4 | | 06 | 203.8 | | 07 | 121.3 | | 08 | 166.5 | | 09 | 34.5 | | 10 | 38.3 | | 11 | 21.1 | | 12 | 31.7 | | 13 | 48.1 | | 14 | 84.3 | | 15 | 31.9 | | 16 | 21.6 | | 17 | 50.3 | | 18 | 17.9 | | 19 | 24.5 | | 20 | 77.0 | | 21 | 21.7 | | 22 | 77.8 | | 23 | 27.6 | | 24 | 150.2 | | 25 | 42.7 | | 26 | 69.6 | | 27 | 29.5 | | 28 | 109.9 |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.16 (ddd, 12.0, 4.0, 3.2) | | 03-He | 4.22 (q, 2.9) | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.26 (d, 2.6) | | 09-H | 3.59 (ddd, 11.2, 7.0, 2.6) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.22 (s) | | 19-Me | 1.06 (s) | | 21-Me | 1.58 (s) | | 22-H | 4.08 (dd, 11.0, 1.7) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-CH2OH | 3.86 (m) | | 27-Me | 1.36 (s) | | 28-CH2 | 5.65, 5.27 (d, 1.5) |
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| M.P. | ? °C ; | | [α]D23 | + 1.72 ° (c 0.01; MeOH) | | IR (KBr) ν max (cm-1) | 3426 (OH), 1658 (carbonyl), 1052 | | UV (EtOH) λ max (log ε) | ? (?) ; |
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Permanent link to this datasheet: KANCOLLOSTERONE
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