Hecogenin(467-55-0) Raman
Molecular FormulaC27H42O4
Molecular Weight430.62
InChIInChI=1/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/s3
InChIKey QOLRLLFJMZLYQJ-DLLIZKNUNA-N
Smiles[C@]12(C)C(=O)C[C@]3([H])[C@@]4(C)CC[C@H](O)C[C@]4([H])CC[C@@]3([H])[C@]1([H])C[C@]1([H])O[C@@]3(OC[C@H](C)CC3)[C@@H](C)[C@]21[H] |&1:0,5,7,11,14,18,20,23,26,29,33,35,r|
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MassMS-NW-2420 (25R)-3beta-hydroxy-5alpha-spirostan-12-one C27H42O4 (Mass of molecular ion: 430)
Source Temperature: 250 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 4.3 27.0 1.4 28.0 1.0 29.0 3.6 39.0 1.9 41.0 11.0 42.0 2.4 43.0 7.7 53.0 2.6 55.0 11.6 56.0 1.6 57.0 4.2 65.0 1.0 67.0 6.0 68.0 1.4 69.0 11.6 70.0 1.6 71.0 1.1 77.0 2.8 79.0 5.9 80.0 1.3 81.0 7.3 82.0 1.1 83.0 2.1 85.0 1.6 91.0 5.9 92.0 1.1 93.0 7.5 94.0 1.7 95.0 5.5 96.0 1.3 97.0 3.5 99.0 3.8 105.0 4.8 106.0 1.6 107.0 7.3 108.0 5.0 109.0 8.8 110.0 2.1 111.0 1.7 115.0 3.5 117.0 1.3 119.0 3.8 120.0 1.4 121.0 4.6 122.0 3.8 123.0 2.9 124.0 2.7 125.0 2.1 126.0 32.6 127.0 3.2 131.0 1.8 133.0 2.7 134.0 2.0 135.0 3.1 136.0 4.8 137.0 2.8 138.0 1.3 139.0 100.0 140.0 11.4 141.0 1.1 143.0 1.1 144.0 1.2 145.0 2.1 147.0 5.0 148.0 1.4 149.0 1.8 150.0 1.0 151.0 1.2 157.0 1.1 159.0 2.0 160.0 1.0 161.0 2.1 163.0 1.9 165.0 2.8 166.0 1.1 167.0 3.1 171.0 1.0 172.0 1.2 173.0 2.2 175.0 1.5 181.0 1.5 187.0 1.0 193.0 1.1 196.0 1.2 209.0 1.2 221.0 1.0 255.0 1.3 271.0 1.4 273.0 7.4 274.0 1.5 287.0 1.5 288.0 1.2 298.0 1.3 314.0 1.0 315.0 1.1 316.0 7.5 317.0 3.4 343.0 1.2 358.0 2.6 430.0 2.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C27 H42 O4 saturated in CDCl3 (25R)-3beta-hydroxy-5alpha-spirostan-12-one 
Assign. Shift(ppm)
A 4.340 B 3.598 C 3.487 D 3.348 E 2.513 F *1 2.400 G *1 2.226 J 2.114 K 1.91 L 1.77 P 1.061 Q 1.047 R 0.902 S 0.790 PARTIALLY ASSIGNED BY C-H COSY.
Hz ppm Int.1746.34 4.370 30 1740.36 4.355 45 1739.01 4.352 61 1733.03 4.337 60 1730.35 4.330 59 1724.37 4.315 43 1437.38 3.597 49 1398.07 3.499 43 1391.48 3.482 59 1348.75 3.375 86 1337.77 3.348 143 1326.90 3.321 63 1012.33 2.534 90 1005.49 2.516 103 1003.54 2.512 100 996.83 2.495 92 974.61 2.439 60 960.45 2.404 106 947.14 2.370 90 898.19 2.248 86 893.19 2.235 89 883.91 2.212 62 878.91 2.200 61 852.05 2.132 48 848.63 2.124 30 845.46 2.116 79 842.16 2.108 38 841.19 2.105 38 838.13 2.098 52 770.14 1.928 36 766.60 1.919 41 759.16 1.900 41 755.49 1.891 42 734.38 1.838 41 733.76 1.837 41 732.79 1.834 41 731.08 1.830 44 730.10 1.827 42 728.03 1.822 38 727.17 1.820 38 719.85 1.802 96 716.80 1.794 95 713.01 1.785 89 707.03 1.770 511 699.46 1.751 142 692.50 1.733 88 689.82 1.727 46 685.67 1.716 65 653.69 1.636 177 579.83 1.451 160 540.16 1.352 147 532.59 1.333 52 527.95 1.322 103 516.85 1.294 89 504.39 1.263 48 457.52 1.145 68 452.64 1.133 81 446.66 1.118 84 444.70 1.113 101 441.89 1.106 85 439.33 1.100 79 433.84 1.086 94 431.40 1.080 85 427.73 1.071 573 420.65 1.053 641 418.70 1.048 1000 395.63 0.990 72 391.72 0.981 74 386.72 0.968 67 379.76 0.951 70 360.72 0.903 932 318.97 0.799 474 312.62 0.783 450
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
