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Year of first isolation: |
2007 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| 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 | | 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=C2C1(CC[C@@H]2[C@@]([C@H](O)CCC(C)CO)(C)O)C)C » 
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC=C2[C@]1(CC[C@@H]2[C@@]([C@H](O)CC[C@@H](C)CO)(C)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC=C2[C@]1(CC[C@@H]2[C@@]([C@H](O)CC[C@H](C)CO)(C)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC=C2[C@@]1(CC[C@@H]2[C@@]([C@H](O)CC[C@@H](C)CO)(C)O)C)C »
C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC=C2[C@@]1(CC[C@@H]2[C@@]([C@H](O)CC[C@H](C)CO)(C)O)C)C »
| | IUPAC Name | (2S,3R,5R,9R,10R,17S)-2,3-dihydroxy-10,14-dimethyl-17-((2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,14,15,16,17-dodecahydro-6H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | | InChiKey
[ ChemIDPlus: search ] | VGYHVIBSTDGROO-YIFLEHEZSA-N | | InChI | InChI=1S/C27H42O6/c1-15(14-28)5-8-24(32)27(4,33)18-9-10-25(2)16(18)6-7-17-19(25)11-21(29)20-12-22(30)23(31)13-26(17,20)3/h6,11,15,17-18,20,22-24,28,30-33H,5,7-10,12-14H2,1-4H3/t15?,17-,18-,20-,22+,23-,24+,25?,26+,27+/m0/s1 |
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| ESI-MS m/z | 463.2 [M+H]+, 485.2 [M+Na]+ |
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| C5D5N | | 01 | 37.9 | | 02 | 68.1 | | 03 | 68.4 | | 04 | 32.4 | | 05 | 50.4 | | 06 | 202.6 | | 07 | 123.1 | | 08 | 148.0 | | 09 | 39.6 | | 10 | 40.2 | | 11 | 25.3 | | 12 | 120.4 | | 13 | 174.4 | | 14 | 49.1 | | 15 | 39.4 | | 16 | 21.8 | | 17 | 49.4 | | 18 | 25.3 | | 19 | 23.3 | | 20 | 76.0 | | 21 | 21.0 | | 22 | 76.2 | | 23 | 30.0 | | 24 | 31.7 | | 25 | 36.8 | | 26 | 68.0 |
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| C5D5N | | 01-Ha | 2.07 (m) | | 01-He | 2.07 (m) | | 02-Ha | 4.20 (m) | | 03-He | 4.45 (m) | | 04-Ha | 2.25 (m) | | 04-He | 2.25 (m) | | 05-H | 2.97 (dd, 3.6, 13.2) | | 07-H | 6.21 (s) | | 09-H | 2.93 (m) | | 11-Ha | 1.81 (m)* | | 11-He | 2.10 (m)* | | 12-H | 6.05 (m) | | 15-Ha | 1.91 (m) | | 15-Hb | 1.91 (m) | | 16-Ha | 1.92 (m)** | | 16-Hb | 2.23 (m)** | | 17-H | 3.18 (m) | | 18-Me | 1.27 (m) | | 19-Me | 0.95 (m) | | 21-Me | 1.55 (m) | | 22-H | 3.95 (m) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 25-H | | | 26-CH2OH | 3.83 (m), 3.76 (m) | | 27-Me | 1.14 (m) |
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| M.P. | 222-223 °C ; | | [α]D20 | + 45 ° (c 0.008 ; MeOH) | | IR (KBr) ν max (cm-1) | | | UV (MeOH) λ max (log ε) | 247 nm () ; |
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Permanent link to this datasheet: 2,3,20,22,26-PENTAHYDROXY-14-METHYL-18-NORCHOLESTA-7,12-DIEN-6-ONE
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