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Year of first isolation: |
1993 |
| Formula: | C27H44O6 |
| Molecular weight: | 464 |
| Occurence in plants: |
Silene brahuica [Caryophyllaceae] »  ![Wikipedia: Silene brahuica [Caryophyllaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(C1CCC2(C1(CCC3C2=CC(=O)C4(C3(CCC(C4)O)C)O)C)O)C(CCC(C)(C)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | C1[C@]2([C@@](C[C@H](C1)O)(C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@H](C)[C@@H](CCC(C)(C)O)O)O)C)O)C » 
| | IUPAC Name | (3S,5S,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-3,5,14-trihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 21769536 | InChiKey
[ ChemIDPlus: search ] | JPYQEJHOBNSQLC-UQNABKSDSA-N | | InChI | InChI=1S/C27H44O6/c1-16(21(29)9-10-23(2,3)31)18-8-13-26(32)20-14-22(30)27(33)15-17(28)6-11-25(27,5)19(20)7-12-24(18,26)4/h14,16-19,21,28-29,31-33H,6-13,15H2,1-5H3/t16-,17-,18+,19-,21+,24+,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 464 (M)+ (1), 446 (11), 431 (14), 428 (15), 418 (11), 413 (16), 410 (11), 395 (15), 378 (27), 359 (15), 348 (100), 330 (63), 300 (61), 279 (98), 99 (99), 81 (98) | | 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 | |
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| C5D5N | | 01-Ha | | | 01-Hb | | | 02-Ha | | | 02-Hb | | | 03-He | 3.92 | | 04-Ha | | | 04-He | | | 07-H | 6.06 | | 09-Ha | 3.39 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 0.60 | | 19-Me | 1.00 | | 20-H | | | 21-Me | 1.15 | | 22-H | 3.92 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.26 | | 27-Me | 1.26 |
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| M.P. | 186-188 °C | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3300-3500 (OH), 1680 (cyclohexenone) | | UV (EtOH) λ max (log ε) | 243 (4.09) |
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Permanent link to this datasheet: BRAHUISTERONE
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