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Year of first isolation: |
1978 |
| Formula: | C27H44O9 |
| Molecular weight: | 512 |
| Occurence in plants: |
Rhaponticum integrifolium [Asteraceae] »  ![Wikipedia: Rhaponticum integrifolium [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4(C3(C(C(C(C4)O)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | [C@@H]1([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@](C)([C@@H](CCC(C)(C)O)O)O)O)C)O)C)O » 
| | IUPAC Name | (1S,2R,3R,5S,9S,10S,13R,14S,17S)-1,2,3,5,14-pentahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 152743375 | InChiKey
[ ChemIDPlus: search ] | NVWOXHIJJRKUQA-RUFJGOCRSA-N | | InChI | InChI=1S/C27H44O9/c1-22(2,33)9-8-18(29)25(5,34)17-7-11-26(35)15-12-19(30)27(36)13-16(28)20(31)21(32)24(27,4)14(15)6-10-23(17,26)3/h12,14,16-18,20-21,28-29,31-36H,6-11,13H2,1-5H3/t14-,16+,17-,18+,20+,21+,23+,24-,25+,26+,27+/m0/s1 |
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| CI-MS (NH3) m/z | | | EI-MS m/z (relative intensity %) | 476 (M - 2x18)+ (3), 458 (11), 440 (13), 422 (5), 416 (5), 395 (3), 390 (65), 384 (6), 377 (26), 372 (10), 359 (17), 354 (19), 341 (19), 332 (7), 324 (21), 323 (4), 273 (65), 272 (74), 256 (47), 255 (94), 229 (40), 228 (53), 227 (38) | | 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 | 4.23 | | 02-Ha | 4.23 | | 03-He | 4.23 | | 04-Ha | | | 04-He | | | 05-H | | | 07-H | 6.14 | | 09-Ha | 3.45 | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.09 (s ) | | 19-Me | 1.43 (s ) | | 21-Me | 1.43 (s ) | | 22-H | 3.71 | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.25 (s ) | | 27-Me | 1.25 (s ) |
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| M.P. | 186-190 °C | | [α]D20 | +43.6 ? 2 ° (c 0.55; MeOH) | | IR (KBr) ν max (cm-1) | 3420 (OH), 1710 (CO), 1660 (cyclohexenone) | | UV (EtOH) λ max (log ε) | 240 (4.10) |
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Permanent link to this datasheet: INTEGRISTERONE B
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