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Year of first isolation: |
1983 |
| Formula: | C28H44O4 |
| Molecular weight: | 444 |
| Occurence in plants: |
Polyporus versicolor [Fungi] »  ![Wikipedia: Polyporus versicolor [Fungi]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@](C[C@H](C1)O)(C(=O)C=C1[C@@]2(CC[C@]2(C1CC[C@@H]2[C@H](C)/C=C/[C@@H](C(C)C)C)C)O)O)C » 
| | IUPAC Name | (3S,5R,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 121368233 | InChiKey
[ ChemIDPlus: search ] | GUERPVMWCQXYEU-ZJTYIEBUSA-N | | InChI | InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22?,25+,26+,27+,28-/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z | 426 (M-H2O)+, 408 (M-2H2O)+, 390 (M-3H2O)+, 300 (M-H2O-C9H18)+, 282 (M-2H2O-C9H18)+ | | HR-MS | |
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| C5D5N | | 01 | | | 02 | | | 03 | | | 04 | | | 05 | | | 06 | | | 07 | | | 08 | | | 09 | | | 10 | | | 11 | | | 12 | | | 13 | | | 14 | | | 15 | | | 16 | | | 17 | | | 18 | | | 19 | | | 20 | | | 21 | | | 22 | | | 23 | | | 24 | | | 25 | | | 26 | | | 27 | | | 28 | |
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| CDCl3 | | 01-Ha | | | 01-Hb | | | 02-Ha | | | 02-He | | | 03-He | 4.06 (m ) | | 04-Ha | | | 04-He | | | 07-H | 5.65 (d, 1.9) | | 09-Ha | | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.61 (s ) | | 19-Me | 1.01 (s ) | | 21-Me | 1.02 (d, 6.5) | | 22-H | | | 23-H | | | 24-H | | | 25-H | | | 26-Me | 0.82 (d, 6.8) | | 27-Me | 0.83 (d, 6.8) | | 28-Me | 0.92 (d, 6.6) |
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| M.P. | 225-228 °C ; | | [α]D28 | - 64 ° (c 0.056; CHCl3) | | IR (KBr) ν max (cm-1) | 3590, 3400, 1670, 1620 | | UV (EtOH) λ max (log ε) | 237 (4.00) |
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Permanent link to this datasheet: 3β,5α,9α-TRIHYDROXYERGOSTA-7,22(E)-DIEN-6-ONE
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