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Year of first isolation: |
1997 |
| Formula: | C34H48O9 |
| Molecular weight: | 600 |
| Occurence in plants: |
Rhaponticum carthamoides [Asteraceae] »  ![Wikipedia: Rhaponticum carthamoides [Asteraceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC12CCC3C(=CC(=O)C4(C3(CC(C(C4)O)O)C)O)C1(CCC2C(C)(C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)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@@]([C@@H](CCC(C)(C)O)OC(=O)c1ccccc1)(C)O)O)C)O)C » 
| | IUPAC Name | [(2R)-2,6-dihydroxy-6-methyl-2-[(9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate | | CAS-RN | | | PubChem CID | 102146686 | InChiKey
[ ChemIDPlus: search ] | ZRQVNQPGHJLWEU-OKUAZEDXSA-N | | InChI | nChI=1S/C34H48O9/c1-29(2,39)14-13-27(43-28(38)20-9-7-6-8-10-20)32(5,40)25-12-16-33(41)22-17-26(37)34(42)19-24(36)23(35)18-31(34,4)21(22)11-15-30(25,33)3/h6-10,17,21,23-25,27,35-36,39-42H,11-16,18-19H2,1-5H3/t21-,23?,24?,25-,27?,30+,31+,32+,33+,34?/m0/s1 |
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| EI-MS m/z (relative intensity %) | 442 (M+-C6H5COOH-2H2O) (47), 429 (99), 409 (57), 391 (29), 373 (29), 361 (100), 343 (47), 325 (47), 299 (57), 298 (56), 265 (45), 229 (57), 122 (95), 105 (71), 81 (23), 77 (71) |
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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 | | | 29 | |
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| C5D5N | | 01-Ha | | | 01-He | | | 02-Ha | 4.15 (m) | | 03-He | 4.15 (m) | | 04-Ha | | | 04-He | | | 05-H | ? | | 07-H | 6.17 (s) | | 09-H | 3.50 (m) | | 11-Ha | | | 11-He | | | 12-Ha | | | 12-He | | | 15-Ha | | | 15-Hb | | | 16-Ha | | | 16-Hb | | | 17-H | | | 18-Me | 1.07 (s) | | 19-Me | 1.00 (s) | | 21-Me | 1.65 (s) | | 22-H | 5.70 (d, 7.5) | | 23-Ha | | | 23-Hb | | | 24-Ha | | | 24-Hb | | | 26-Me | 1.17 (s) | | 27-Me | 1.17 (s) | | aromatic | 7.35 (3H, m), 8.24 (2H, dd, 1, 7.5) |
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| M.P. | 196-198 °C ; | | [α]D20 | | | IR (KBr) ν max (cm-1) | 3432 (OH), 1654 (7-ene-6-one), 1710, 1281, 1610, 1587, 714 | | UV (EtOH) λ max (log ε) | |
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Permanent link to this datasheet: POLYPODINE B 22-BENZOATE
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