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Year of first isolation: |
2005 |
| Formula: | C27H44O8 |
| Molecular weight: | 496 |
| Occurence in plants: |
Achyranthes bidentata [Amaranthaceae] »  ![Wikipedia: Achyranthes bidentata [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(CO)(C(CCC(C)(C)O)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@](CO)([C@@H](CCC(C)(C)O)O)O)O)C)C » 
| | IUPAC Name | (2S,3R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-1,2,3,6-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 90910301 | InChiKey
[ ChemIDPlus: search ] | UYDQOOHBGRAEBT-QZELUQRGSA-N | | InChI | InChI=1S/C27H44O8/c1-23(2,33)8-7-22(32)26(34,14-28)21-6-10-27(35)16-11-18(29)17-12-19(30)20(31)13-24(17,3)15(16)5-9-25(21,27)4/h11,15,17,19-22,28,30-35H,5-10,12-14H2,1-4H3/t15-,17?,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
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| ESI-MS m/z (positive ions) | 497.1 [M+H]+, 479.0 [M+H-H2O], 461.0 [M+H-2H2O], 443.1 [M+H-3H2O], 425.1 [M+H-4H2O] | | HR-MS | | | EI-MS m/z (relative intensity %) | |
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| C5D5N | | 01 | 38.0 | | 02 | 68.2 | | 03 | 68.1 | | 04 | 32.4 | | 05 | 51.4 | | 06 | 203.5 | | 07 | 121.8 | | 08 | 165.9 | | 09 | 34.5 | | 10 | 38.7 | | 11 | 21.1 | | 12 | 31.6 | | 13 | 47.8 | | 14 | 84.3 | | 15 | 31.4 | | 16 | 21.6 | | 17 | 47.9 | | 18 | 17.9 | | 19 | 24.5 | | 20 | 78.6 | | 21 | 66.8 | | 22 | 78.8 | | 23 | 27.9 | | 24 | 42.8 | | 25 | 69.8 | | 26 | 30.0 | | 27 | 30.1 |
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| C5D5N | | 01-Ha | 1.90 (m) | | 01-He | 2.10 (m) | | 02-Ha | 4.18 (m) | | 03-He | 4.22 (m) | | 04-Ha | 1.88 (m) | | 04-He | 1.98 (m) | | 05-H | 3.00 (dd, 3, 12) | | 07-H | 6.25 (d, 3) | | 09-H | 3.60 (m) | | 11-Ha | 1.68 (m) | | 11-He | 1.80 (m) | | 12-Ha | 2.16 (m) | | 12-He | 1.96 (m) | | 15-Ha | 2.56 (m)* | | 15-Hb | 1.96 (m)* | | 16-Ha | 2.51 (m)$ | | 16-Hb | 2.08 (m)$ | | 17-H | 3.11 (m) | | 18-Me | 1.20 (s) | | 19-Me | 1.02 (s) | | 21-CH20H | 4.42 (d, 19.2), 4.39 (d, 19.2) | | 22-H | 4.08 (m) | | 23-Ha | 2.34 (m) | | 23-Hb | 2.18 (m) | | 24-Ha | 2.32 (m) | | 24-Hb | 1.84 (m) | | 26-Me | 1.35 (s) | | 27-Me | 1.35 (s) |
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| M.P. | > 300 °C ; | | [α]D30 | + 13.0 ° (c 0.001; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 240.8 nm |
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Permanent link to this datasheet: ACHYRANTHESTERONE A
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