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Year of first isolation: |
2013 |
| Formula: | C28H46O7 |
| Molecular weight: | 494 |
| Occurence in plants: |
Aerva javanica [Amaranthaceae] »  ![Wikipedia: Aerva javanica [Amaranthaceae]](/images/wikipedia.png)
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| Occurence in animals: |
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| Canonical SMILES | CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(C(CC(C4)O)O)C)C)O)O)O)C(C)(C)O | Isomeric SMILES
[ PubChem: search | XML ]
[ ChemSpider: search ] | [C@@H]1([C@]2([C@@H](C[C@H](C1)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@](C)([C@@H](C[C@H](C(C)(C)O)C)O)O)O)C)C)O » 
| | IUPAC Name | (1R,3R,5R,9R,10R,13R,14S,17S)-1,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one | | CAS-RN | | | PubChem CID | 102100308 | InChiKey
[ ChemIDPlus: search ] | MRIMIZCFGDVPMA-OAACSJSGSA-N | | InChI | InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)21-8-10-28(35)18-14-20(30)19-12-16(29)13-22(31)26(19,5)17(18)7-9-25(21,28)4/h14-17,19,21-23,29,31-35H,7-13H2,1-6H3/t15-,16-,17+,19+,21+,22-,23-,25-,26-,27-,28-/m1/s1 |
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| EI-MS m/z (relative intensity %) | 494 [M]+ (3), 476 [M-H2O]+ (5), 458 [M-2H2O]° (4), 440 [M-3H20]+ (2), 363 (76), 345 (100), 327 (65), 319 (60), 301 (8), 283 (5), 175 (4), 157 (4), 131 (3), 113 (7), 95 (12), 70 (11) | | HREI-MS | m/z 494.3239, calculated for C28H46O7 494.3244 | | CI-MS (NH3) m/z | |
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| DMSO | | 01 | 66.7 | | 02 | 36.6 | | 03 | 66.5 | | 04 | 31.5 | | 05 | 50.1 | | 06 | 202.7 | | 07 | 121.3 | | 08 | 165.3 | | 09 | 33.2 | | 10 | 37.6 | | 11 | 20.0 | | 12 | 31.0 | | 13 | 46.9 | | 14 | 82.9 | | 15 | 30.3 | | 16 | 20.3 | | 17 | 48.5 | | 18 | 17.2 | | 19 | 23.9 | | 20 | 75.8 | | 21 | 21.0 | | 22 | 75.6 | | 23 | 33.2 | | 24 | 42.7 | | 25 | 71.4 | | 26 | 29.7 | | 27 | 29.4 | | 28 | 16.6 |
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| DMSO | | '1-OH | 4.45 (br, s) | | '14-OH | 4.65 (s) | | '20-OH | 3.62 | | '3-OH | 4.34 (br, s) | | 01-Ha | 3.59 (dd, 10.4, 4.5) | | 02-Ha | 1.57 (m), 1.24 (m) | | 03-He | 3.75 (m) | | 04-Ha | 1.47 (m) | | 04-He | 1.54 (m) | | 05-H | 2.17 (m) | | 07-H | 5.61 (s) | | 09-H | 2.99 (m) | | 11-Ha | 1.51 (m) | | 11-He | 1.63 (m) | | 12-Ha | 1.98 (m) | | 12-He | 1.71 (m) | | 15-Ha | 1.76 (m) | | 15-Hb | 1.48 (m) | | 16-Ha | 1.88 (m) | | 16-Hb | 1.62 (m) | | 17-H | 2.27 (t, 9.2) | | 18-Me | 0.75 (s) | | 19-Me | 0.82 (s) | | 21-Me | 1.08 (s) | | 22-H | 3.30 (m) | | 23-Ha | 2.22 (m) | | 23-Hb | 1.93 (m) | | 24-H | 1.47 (m) | | 26-Me | 1.00 (s) | | 27-Me | 1.03 (s) | | 28-Me | 0.91 (d, 6.8) |
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| M.P. | °C ; | | [α]D26 | + 11.0 ° (c 0.0187; MeOH) (s), 22-OH 4.31 (d, 4.5), 25-OH 4.14 (s) | | IR (KBr) ν max (cm-1) | 3465, 1650, 1630 | | UV (EtOH) λ max (log ε) | 242 (4.06) ; |
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Permanent link to this datasheet: AERVECDYSTEROID C
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