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Year of first isolation: |
2007 |
| Formula: | C27H42O5 |
| Molecular weight: | 446 |
| 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(CCC3C2=CC(=O)C4=CC(C(CC34C)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@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)CCCC(C)(C)O)O)C)C » 
| | IUPAC Name | (2R,3S,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 24762990 | InChiKey
[ ChemIDPlus: search ] | HRSCYVHZLUCLNT-YQCUPPGQSA-N | | InChI | InChI=1S/C27H42O5/c1-16(7-6-10-24(2,3)31)17-9-12-27(32)19-13-21(28)20-14-22(29)23(30)15-25(20,4)18(19)8-11-26(17,27)5/h13-14,16-18,22-23,29-32H,6-12,15H2,1-5H3/t16-,17-,18+,22+,23-,25-,26-,27-/m1/s1 |
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| EI-MS m/z (relative intensity %) | | | ESI-MS (positive) m/z | 469 [M+Na]+HRESIMS |
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| DMSO-d6 | | 01 | 38.2 | | 02 | 65.9 | | 03 | 64.6 | | 04 | 130.4 | | 05 | 144.1 | | 06 | 188.9 | | 07 | 122.2 | | 08 | 167.1 | | 09 | 43.4 | | 10 | 39.5 | | 11 | 20.2 | | 12 | 30.0 | | 13 | 45.8 | | 14 | 83.0 | | 15 | 30.4 | | 16 | 26.4 | | 17 | 50.1 | | 18 | 15.3 | | 19 | 20.5 | | 20 | 35.1 | | 21 | 18.9 | | 22 | 36.3 | | 23 | 20.4 | | 24 | 44.2 | | 25 | 68.1 | | 26 | 29.5 | | 27 | 29.5 |
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| DMSO-d6 | | 01-Ha | 1.76 (m) | | 01-He | 1.56 (m) | | 02-He | 3.63 (m) | | 02-OH | 4.41 | | 03-Ha | 3.99 (m) | | 03-OH | 4.76 | | 04-H | 6.27 (d, 5.3) | | 07-H | 5.82 (s) | | 09-H | 2.82 (dd, 7.7, 11.4) | | 11-Ha | 1.66 (m) | | 11-He | 1.55 (m) | | 12-Ha | 2.02 (m) | | 12-He | 1.63 (m) | | 14-OH | 4.70 | | 15-Ha | 1.79 (m) | | 15-Hb | 1.58 (m) | | 16-Ha | 1.88 (m) | | 16-Hb | 1.28 (m) | | 17-H | 1.81 (m) | | 18-Me | 0.63 (s) | | 19-Me | 1.03 (s) | | 20-H | 1.40 (m) | | 21-Me | 0.90 (d, 6.7) | | 22-Ha | 1.34 (m) | | 22-Hb | 1.02 (m) | | 23-Ha | 1.37 (m) | | 23-Hb | 1.19 (m) | | 24-Ha | 1.34 (m) | | 24-Hb | 1.25 (m) | | 25-OH | 4.05 | | 26-Me | 1.07 (s) | | 27-Me | 1.07 (s) |
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| M.P. | °C ; | | [α]D20 | + 24.2 (c 0.1, MeOH) | | UV (MeOH) λ max (ε) | 215 (1420) ; 261 (729) ; | | IR (KBr) ν max (cm-1) | 3566, 3130, 2960, 2859, 1723, 1123, 1071 |
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Permanent link to this datasheet: HYOUSTERONE A
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