3alpha,17,21-trihydroxy-5-beta-pregnane-11,20-dione(53-05-4) IR1
Product Name3alpha,17,21-trihydroxy-5-beta-pregnane-11,20-dione
CAS53-05-4
Molecular FormulaC21H32O5
Molecular Weight364.48
InChIInChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/s3
InChIKey SYGWGHVTLUBCEM-SOZOSRSRNA-N
SmilesC[C@]12CC(=O)[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)CO)C |&1:1,5,7,10,13,17,19,23,r|
-
MassMS-NW-7364 3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione C21H32O5 (Mass of molecular ion: 364)
Source Temperature: 200 °C Sample Temperature: 190 °C Direct, 75 eV
17.0 1.4 18.0 5.5 27.0 10.8 28.0 4.9 29.0 19.1 30.0 5.7 31.0 26.3 32.0 2.1 39.0 16.7 40.0 5.1 41.0 72.5 42.0 11.6 43.0 50.2 44.0 4.6 45.0 4.8 50.0 1.0 51.0 4.5 52.0 2.6 53.0 30.7 54.0 5.7 55.0 59.2 56.0 4.5 57.0 18.2 58.0 2.2 59.0 2.2 60.0 7.4 61.0 1.3 63.0 1.8 64.0 1.2 65.0 14.4 66.0 6.8 67.0 59.9 68.0 15.6 69.0 26.7 70.0 4.8 71.0 7.1 72.0 1.2 73.0 1.6 74.0 1.4 75.0 1.7 77.0 39.2 78.0 9.7 79.0 68.8 80.0 12.2 81.0 54.8 82.0 10.3 83.0 14.0 84.0 4.1 85.0 3.6 86.0 2.2 87.0 2.7 88.0 1.8 89.0 1.2 90.0 1.1 91.0 64.8 92.0 13.0 93.0 68.1 94.0 26.5 95.0 45.0 96.0 11.7 97.0 24.1 98.0 4.0 99.0 2.9 100.0 1.3 101.0 1.9 102.0 1.5 103.0 6.0 104.0 5.5 105.0 55.5 106.0 18.1 107.0 61.3 108.0 28.0 109.0 39.6 110.0 10.2 111.0 10.9 112.0 1.7 113.0 2.0 114.0 1.2 115.0 7.1 116.0 4.9 117.0 12.8 118.0 11.6 119.0 34.5 120.0 13.6 121.0 56.8 122.0 21.3 123.0 23.6 124.0 8.1 125.0 7.6 126.0 2.5 127.0 3.2 128.0 4.3 129.0 8.1 130.0 4.4 131.0 19.4 132.0 6.4 133.0 27.0 134.0 10.1 135.0 25.4 136.0 13.0 137.0 11.1 138.0 4.5 139.0 8.3 140.0 1.8 141.0 3.3 142.0 3.0 143.0 8.5 144.0 4.5 145.0 23.2 146.0 7.2 147.0 47.2 148.0 12.3 149.0 22.8 150.0 18.7 151.0 7.9 152.0 3.3 153.0 3.5 154.0 1.3 155.0 4.2 156.0 3.4 157.0 10.2 158.0 4.3 159.0 17.5 160.0 8.9 161.0 26.1 162.0 7.5 163.0 15.8 164.0 3.8 165.0 11.6 166.0 2.8 167.0 2.9 168.0 1.4 169.0 4.9 170.0 2.6 171.0 9.2 172.0 5.0 173.0 17.9 174.0 8.5 175.0 23.8 176.0 8.2 177.0 10.6 178.0 9.6 179.0 5.2 180.0 3.4 181.0 2.6 182.0 1.3 183.0 4.8 184.0 2.6 185.0 8.1 186.0 3.9 187.0 13.5 188.0 5.9 189.0 7.6 190.0 4.2 191.0 24.6 192.0 5.7 193.0 8.4 194.0 2.3 195.0 7.4 196.0 2.2 197.0 4.7 198.0 2.2 199.0 7.4 200.0 3.3 201.0 10.3 202.0 5.1 203.0 4.7 204.0 3.1 205.0 6.1 206.0 2.1 207.0 2.6 208.0 5.0 209.0 5.3 210.0 2.2 211.0 10.3 212.0 4.0 213.0 8.1 214.0 3.9 215.0 12.6 216.0 6.3 217.0 6.3 218.0 2.4 219.0 3.0 220.0 2.9 221.0 14.0 222.0 3.3 223.0 3.3 224.0 3.8 225.0 8.2 226.0 8.5 227.0 14.0 228.0 6.1 229.0 24.4 230.0 22.8 231.0 7.1 232.0 24.4 233.0 7.5 234.0 2.5 235.0 3.9 236.0 1.2 237.0 2.1 238.0 2.9 239.0 3.8 240.0 3.2 241.0 30.9 242.0 14.7 243.0 100.0 244.0 30.3 245.0 8.4 246.0 2.7 247.0 2.3 248.0 3.1 249.0 2.8 250.0 1.9 251.0 9.5 252.0 3.3 253.0 5.9 254.0 3.5 255.0 3.2 256.0 2.9 257.0 2.8 258.0 4.8 259.0 5.3 260.0 3.5 261.0 21.2 262.0 13.8 263.0 3.4 264.0 1.6 265.0 1.3 267.0 4.7 268.0 5.0 269.0 13.6 270.0 4.8 271.0 18.6 272.0 5.6 273.0 2.7 274.0 5.7 275.0 2.2 276.0 2.5 277.0 2.0 279.0 1.4 280.0 2.1 281.0 1.6 282.0 1.7 283.0 3.2 284.0 1.6 285.0 5.6 286.0 16.2 287.0 50.7 288.0 11.5 289.0 3.4 290.0 1.6 291.0 1.1 292.0 6.6 293.0 1.6 295.0 2.7 296.0 1.5 297.0 2.4 298.0 4.1 299.0 14.6 300.0 4.8 301.0 8.6 302.0 2.5 303.0 1.8 304.0 12.7 305.0 9.7 306.0 1.9 310.0 3.6 311.0 1.5 313.0 6.7 314.0 3.4 315.0 2.3 316.0 12.0 317.0 8.4 318.0 2.8 319.0 1.4 328.0 13.2 329.0 4.4 330.0 1.7 331.0 6.9 332.0 3.0 333.0 1.0 334.0 8.4 335.0 2.2 346.0 34.8 347.0 9.0 348.0 2.6 349.0 1.1 364.0 40.6 365.0 10.6 366.0 1.6
in CDCl3
KBr disc
nujol mull
