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Year of first isolation: |
2010 |
| Formula: | C33H54O11 |
| Molecular weight: | 626 |
| Occurence in plants: |
Brainea insignis [Blechnaceae] »  ![Wikipedia: Brainea insignis [Blechnaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)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@H]1C(C([C@@H](C(O1)CO)O)O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,5S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 101514326 | InChiKey
[ ChemIDPlus: search ] | CNAKQRUFJWYXIC-RZRISBNSSA-N | | InChI | InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1 |
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| ESI-MS (positive) m/z | 627 [M+H]+, 649 [M+Na]+ | | ESI-MS (negative) m/z | 625 [M-H]-, 661 [M+Cl]- |
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| DMSO-d6 | | 01 | 41.9 | | 02 | 67.2 | | 03 | 77.7 | | 04 | 20.2 | | 05 | 53.1 | | 06 | 199.2 | | 07 | 121.5 | | 08 | 164.4 | | 09 | 46.1 | | 10 | 37.8 | | 11 | 20.0 | | 12 | 30.7 | | 13 | 46.6 | | 14 | 82.7 | | 15 | 30.2 | | 16 | 20.1 | | 17 | 48.7 | | 18 | 17.0 | | 19 | 15.1 | | 20 | 75.6 | | 21 | 20.8 | | 22 | 75.5 | | 23 | 29.1 | | 24 | 36.1 | | 25 | 27.4 | | 26 | 22.2 | | 27 | 23.0 | | [sugar] 1' | 100.2 | | [sugar] 2' | 73.5 | | [sugar] 3' | 76.3 | | [sugar] 4' | 70.0 | | [sugar] 5' | 76.7 | | [sugar] 6' | 61.0 |
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| DMSO-d6 | | 01-Ha | 1.44 (m) | | 01-He | 1.90 (m) | | 02-He | 3.92 (br, s) | | 03-Ha | 3.63 (m) | | 04-Ha | 1.92 (m) | | 04-He | 1.51 (m) | | 05-H | 2.22 (dd, 3.3, 12.0) | | 07-H | 5.69 (d, 2.4) | | 09-H | 2.62 (m) | | 11-Ha | 1.48 (m) | | 11-He | 1.62 (m) | | 12-Ha | 1.66 (m) | | 12-He | 1.98 (m) | | 15-Ha | 1.77(m) | | 15-Hb | 1.51 (m) | | 16-Ha | 1.52 (m) | | 16-Hb | 1.91 (m) | | 17-H | 2.20 (t, 9.2) | | 18-Me | 0.75 (s) | | 19-Me | 0.89 (s) | | 21-Me | 1.04 (s) | | 22-H | 3.12 (m) | | 23-Ha | 1.35 (m) | | 23-Hb | 1.06 (m) | | 24-Ha | 1.36 (m) | | 24-Hb | 1.13 (m) | | 25-H | 1.49 (m) | | 26-Me | 0.84 (d, 6.8) | | 27-Me | 0.85 (d, 6.8) | | [sugar] 1' | 4.29 (d, 7.8) | | [sugar] 2' | 2.97 (m) | | [sugar] 3' | 3.13 (m) | | [sugar] 4' | 3.04 (m) | | [sugar] 5' | 3.09 (m) | | [sugar] 6'a | 3.61 (m) | | [sugar] 6'b | 3.40 (m) |
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| M.P. | °C ; | | [α]D20 | + 22.1 ° (c 0.26; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (EtOH) λ max (log ε) | 245 (4.10) ; |
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Permanent link to this datasheet: BRAINESTEROSIDE E
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