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Year of first isolation: |
2007 |
| Formula: | C27H42O6 |
| Molecular weight: | 462 |
| Occurence in plants: |
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| Occurence in animals: |
Synoicum adareanum [Tunicate] »  ![Wikipedia: Synoicum adareanum [Tunicate]](/images/wikipedia.png)
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| Canonical SMILES | CC(CCCC(C)(C)O)C1CCC2(C1(CCC3(C2=CC(=O)C4=CC(C(CC43C)O)O)O)C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2(C(=C[C@@H]([C@@H]1O)O)C(=O)C=C1[C@@]2(CC[C@]2([C@@]1(CC[C@@H]2[C@H](C)CCCC(C)(C)O)O)C)O)C » 
| | IUPAC Name | (2R,3S,9S,10S,13R,14R,17R)-2,3,9,14-tetrahydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 24763070 | InChiKey
[ ChemIDPlus: search ] | FTLSNJYQNPACDY-BBAZIBAGSA-N | | InChI | InChI=1S/C27H42O6/c1-16(7-6-9-23(2,3)31)17-8-10-26(32)22-14-19(28)18-13-20(29)21(30)15-25(18,5)27(22,33)12-11-24(17,26)4/h13-14,16-17,20-21,29-33H,6-12,15H2,1-5H3/t16-,17-,20+,21-,24-,25+,26+,27-/m1/s1 |
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| EI-MS m/z (relative intensity %) | | | ESI-MS (negative) m/z | 491 [M-H] HR ESI-MS |
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| DMSO-d6 | | 01 | 31.5 | | 02 | 66.0 | | 03 | | | 04 | 133.1 | | 05 | 140.7 | | 06 | 187.4 | | 07 | 125.4 | | 08 | 168.2 | | 09 | 72.7 | | 10 | 45.7 | | 11 | 25.9 | | 12 | 36.9 | | 13 | 47.4 | | 14 | 82.8 | | 15 | 41.2 | | 16 | 33.7 | | 17 | 55.9 | | 18 | 16.5 | | 19 | 24.5 | | 20 | 33.6 | | 21 | 20.8 | | 22 | 25.7 | | 23 | 28.7 | | 24 | 44.0 | | 25 | 68.7 | | 26 | 29.2 | | 27 | 29.2 |
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| DMSO-d6 | | 01-Ha | 2.29 (m) | | 01-He | 1.27 (m) | | 02-He | 3.68 (m) | | 02-OH | 4.56 | | 03-Ha | | | 03-OH | 4.62 | | 04-H | 6.50 (d, 5.1) | | 07-H | 6.33 (s) | | 09-OH | 4.83 | | 11-Ha | 1.43 (m) | | 11-He | 1.84 (m) | | 12-Ha | 1.75 (m) | | 12-He | 1.29 (m) | | 14-OH | 4.62 | | 15-Ha | 2.23 (m) | | 15-Hb | 1.36 (m) | | 16-Ha | 0.89 (m) | | 16-Hb | 1.63 (m) | | 17-H | 1.49 (m) | | 18-Me | 0.91 (s) | | 19-Me | 1.11 (s) | | 20-H | 1.48 (m) | | 21-Me | 0.91 (d, 5.7) | | 22-Ha | 1.63 (m) | | 22-Hb | 1.63 (m) | | 23-Ha | 1.23 (m) | | 23-Hb | 1.23 (m) | | 24-Ha | 1.34 (m) | | 24-Hb | 1.25 (m) | | 25-OH | 4.04 | | 26-Me | 1.06 (s) | | 27-Me | 1.06 (s) |
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| M.P. | °C ; | | [α]D23 | - 34.2 (c 0.1, MeOH) | | UV (MeOH) λ max (ε) | 206 (1795) ; 272 (616) ; | | IR (KBr) ν max (cm-1) | 3587, 3385, 2924, 2854, 173, 1684, 1457, 1375, 1073 |
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Permanent link to this datasheet: HYOUSTERONE D
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