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Budesonide |
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ID: B184390 CAS:51333-22-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@H](C2)O)CC([C@@H]1C(=O)CO)OC(O)CCC)C FORMULA: C25H36O6
MASS: 432.5497
EXACT MASS: 432.2511889
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7375 0.0000
C 3 2.2321 1.9685 0.0000
C 4 1.2848 0.7447 1.2875 0.0000
C 5 1.4853 1.2875 0.7468 0.7432 0.0000
C 6 0.7472 1.2000 2.9665 1.9063 2.2215 0.0000
C 7 2.6729 2.2233 0.7417 1.4787 1.2859 3.3592
C 8 1.2003 1.1954 3.1593 1.9289 2.4543 0.7421
C 9 0.7454 1.2859 1.9728 1.4875 1.2885 1.3630
C 10 1.2918 1.4900 1.2935 1.2915 0.7458 2.0154
C 11 2.6774 2.5708 0.7396 1.9612 1.2833 3.4243
C 12 1.2003 0.7432 2.6409 1.3566 2.0063 1.2001
C 13 3.4004 2.9680 1.2822 2.2233 1.9646 4.0975
C 14 1.9609 1.2864 1.4859 0.7417 1.2879 2.4823
C 15 3.3983 3.2297 1.2750 2.5625 1.9571 4.1453
O 16 1.9228 1.9197 3.8882 2.6338 3.1938 1.3213
C 17 1.1984 1.8471 3.3624 2.4800 2.6249 0.7417
C 18 3.7071 3.3957 1.4750 2.6677 2.2218 4.4397
C 19 2.5691 1.9641 1.2864 1.2843 1.4875 3.1621
O 20 1.9062 2.4860 4.1016 3.1665 3.3610 1.2910
O 21 4.4575 4.1351 2.2255 3.4011 2.9722 5.1897
C 22 2.2653 2.4661 4.4062 3.2077 3.6790 1.5380
C 23 0.7417 1.4792 2.6789 1.9609 1.9606 0.8801
O 24 1.9759 2.2368 1.4958 1.9736 1.2935 2.6550
C 25 1.9711 1.9693 0.7458 1.4879 0.7447 2.7143
O 26 2.0798 2.4925 4.3091 3.2263 3.5631 1.3443
O 27 2.0798 2.8172 3.7564 3.2635 3.1161 1.9690
C 28 1.3388 2.0759 3.1568 2.5463 2.4720 1.2906
C 29 3.0076 3.1636 5.1213 3.8965 4.4026 2.2837
C 30 3.3911 3.3949 5.3593 4.0879 4.6766 2.7242
C 31 4.1284 4.1337 6.0958 4.8205 5.4169 3.4504
H 32 1.9661 1.4910 0.7354 0.7463 0.7417 2.6344
H 33 1.4751 0.7375 1.9596 0.7354 1.4787 1.8481
H 34 0.7479 0.7504 1.4843 0.7458 0.7375 1.4876
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.3994 0.0000
C 9 2.5743 1.9357 0.0000
C 10 1.9686 2.4612 0.7463 0.0000
C 11 1.2900 3.7290 2.2305 1.4843 0.0000
C 12 2.7710 0.7359 1.9063 2.2231 3.2839 0.0000
C 13 0.7447 4.1423 3.2400 2.5757 1.4875 3.5039
C 14 1.2792 2.3122 2.2292 1.9699 2.2255 1.6088
C 15 1.4822 4.4100 2.9701 2.2239 0.7396 3.9148
O 16 4.0834 0.7458 2.6388 3.2001 4.4717 1.3211
C 17 3.8588 1.4166 1.4723 2.2160 3.6973 1.9417
C 18 1.2833 4.5906 3.4027 2.6755 1.2859 4.0091
C 19 0.7375 3.0459 2.6800 2.2333 1.9646 2.3492
O 20 4.5788 1.7458 2.2119 2.9572 4.4399 2.4130
O 21 1.9693 5.3284 4.1419 3.4081 1.9705 4.7306
C 22 4.6828 1.2864 2.8941 3.5505 4.9267 1.9834
C 23 3.2309 1.5999 0.7370 1.4833 2.9675 1.8539
O 24 2.2375 3.1701 1.2958 0.7468 1.2894 2.9686
C 25 1.4875 3.0751 1.4931 0.7468 0.7375 2.7077
O 26 4.6941 1.4801 2.5700 3.2887 4.7403 2.2127
O 27 4.3995 2.6919 1.8353 2.4640 3.8472 3.1226
C 28 3.7564 2.0312 1.1867 1.8916 3.3500 2.3999
C 29 5.3606 1.9687 3.6392 4.2950 5.6598 2.6101
C 30 5.5025 2.2333 4.0820 4.6782 5.9568 2.7383
C 31 6.2221 2.9751 4.8117 5.4172 6.6978 3.4670
H 32 0.7325 2.6708 1.9676 1.4875 1.4750 2.0616
H 33 1.9530 1.5857 1.9580 1.9619 2.6677 0.8704
H 34 1.9592 1.7918 0.7418 0.7396 1.9563 1.4863
C 13 C 14 C 15 O 16 C 17 C 18
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C 13 0.0000
C 14 1.9604 0.0000
C 15 1.2822 2.6677 0.0000
O 16 4.8205 2.9252 5.1465 0.0000
C 17 4.5760 3.1271 4.4360 1.7929 0.0000
C 18 0.7375 2.5625 0.7417 5.3015 4.8277 0.0000
C 19 1.2833 0.7411 2.2197 3.6663 3.7630 1.9563
O 20 5.3031 3.7714 5.1789 1.8187 0.7439 5.5694
O 21 1.2875 3.2343 1.2921 6.0325 5.5749 0.7504
C 22 5.4265 3.5878 5.6319 0.7463 1.6949 5.8568
C 23 3.9252 2.6720 3.7071 2.1959 0.7432 4.1276
O 24 2.6851 2.5815 1.9655 3.8986 2.7085 2.5753
C 25 1.9646 1.9673 1.4771 3.8209 2.9609 1.9592
O 26 5.4352 3.7334 5.4695 1.2875 1.1686 5.7832
O 27 5.0379 3.9911 4.5611 3.0734 1.2927 5.1071
C 28 4.4267 3.2652 4.0841 2.5112 0.7483 4.5671
C 29 6.1009 4.2157 6.3587 1.2906 2.3922 6.5592
C 30 6.2270 4.2843 6.6245 1.4876 2.9796 6.7474
C 31 6.9409 4.9894 7.3629 2.2293 3.6545 7.4745
H 32 1.4771 0.7504 1.9473 3.3639 3.1615 1.9489
H 33 2.6688 0.7396 3.2209 2.1856 2.5459 3.2219
H 34 2.6726 1.4875 2.6648 2.5376 1.9035 2.9593
C 19 O 20 O 21 C 22 C 23 O 24
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C 19 0.0000
O 20 4.4393 0.0000
O 21 2.5708 6.3172 0.0000
C 22 4.3256 1.4143 6.5993 0.0000
C 23 3.2319 1.4769 4.8703 2.3005 0.0000
O 24 2.6871 3.4215 3.2451 4.1894 1.9696 0.0000
C 25 1.9673 3.7031 2.6785 4.2339 2.2301 0.7500
O 26 4.4461 0.6947 6.5333 0.7396 1.8817 3.8468
O 27 4.5045 1.4869 5.8167 2.8531 1.3384 2.6100
C 28 3.8058 1.2876 5.2976 2.4411 0.5986 2.2104
C 29 4.9568 1.9738 7.2969 0.7458 3.0332 4.9348
C 30 5.0161 2.6574 7.4672 1.2873 3.5496 5.3622
C 31 5.7148 3.2538 8.1896 1.9646 4.2582 6.0963
H 32 0.7458 3.8705 2.6700 3.9524 2.5698 1.9686
H 33 1.4807 3.1346 3.9224 2.8527 2.2167 2.6785
H 34 1.9646 2.6330 3.7097 2.9707 1.2834 1.4864
C 25 O 26 O 27 C 28 C 29 C 30
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C 25 0.0000
O 26 4.0161 0.0000
O 27 3.1483 2.1728 0.0000
C 28 2.6217 1.8686 0.7417 0.0000
C 29 4.9733 1.2873 3.4587 3.1266 0.0000
C 30 5.3083 1.9627 4.1268 3.7271 0.7396 0.0000
C 31 6.0500 2.5691 4.7398 4.3962 1.2818 0.7417
H 32 1.2822 3.9650 3.8020 3.1233 4.6355 4.7995
H 33 2.2233 3.0337 3.5547 2.8134 3.4761 3.5589
H 34 1.2833 2.8268 2.5412 1.8433 3.7038 4.0250
C 31 H 32 H 33 H 34
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C 31 0.0000
H 32 5.5257 0.0000
H 33 4.2724 1.2875 0.0000
H 34 4.7667 1.2864 1.2843 0.0000
ATOMIC CHARGES
C 1 0.0077756216
C 2 -0.0197070833
C 3 0.0324896378
C 4 -0.0225802125
C 5 0.0122598639
C 6 0.0872562137
C 7 -0.0381322793
C 8 0.1244509663
C 9 0.0327613773
C 10 0.1485408765
C 11 -0.0199625118
C 12 0.0258690883
C 13 0.0338134836
C 14 -0.0000602269
C 15 0.0377159288
O 16 -0.3305880710
C 17 0.1857102020
C 18 0.1948154391
C 19 0.0220783543
O 20 -0.2932289248
O 21 -0.2866019893
C 22 0.2688436805
C 23 0.0002747794
O 24 -0.2234655137
C 25 0.0081932860
O 26 -0.1899237689
O 27 -0.2118801168
C 28 0.2458978448
C 29 0.0643575180
C 30 0.0052824086
C 31 0.0001726648
H 32 0.0345570908
H 33 0.0316388213
H 34 0.0313755508
BOND ANGLES
33 2 1 HC C3 C3 179.681
2 1 23 C3 C3 C3 179.674
25 3 5 C3 C3 C3 59.857
3 5 10 C3 C3 C3 120.143
3 5 32 C3 C3 HC 59.216
34 4 2 HC C3 C3 60.459
4 2 1 C3 C3 C3 120.190
4 2 33 C3 C3 HC 59.492
5 4 2 C3 C3 C3 119.835
4 2 1 C3 C3 C3 120.190
4 2 33 C3 C3 HC 59.492
32 5 10 HC C3 C3 179.359
5 10 9 C3 C3 C3 119.430
5 10 24 C3 C3 O3 120.143
17 6 1 C2 C3 C3 107.201
6 1 23 C3 C3 C3 72.474
19 7 3 C3 C2 C3 120.825
7 3 5 C2 C3 C3 119.502
7 3 25 C2 C3 C3 179.359
24 10 9 O3 C3 C3 120.428
10 9 1 C3 C3 C3 119.990
8 12 2 C3 C3 C3 107.842
12 2 1 C3 C3 C3 108.311
12 2 33 C3 C3 HC 72.007
18 13 7 C2 C2 C2 119.952
13 7 3 C2 C2 C3 119.222
13 7 19 C2 C2 C3 119.952
1 6 17 C3 C3 C2 107.201
9 10 24 C3 C3 O3 120.428
5 3 25 C3 C3 C3 59.857
10 5 32 C3 C3 HC 179.359
1 2 33 C3 C3 HC 179.681
2 4 34 C3 C3 HC 60.459
5 4 34 C3 C3 HC 59.376
2 12 8 C3 C3 C3 107.842
12 8 6 C3 C3 C3 108.580
2 4 5 C3 C3 C3 119.835
4 5 10 C3 C3 C3 120.301
4 5 32 C3 C3 HC 60.340
34 4 5 HC C3 C3 59.376
4 5 10 C3 C3 C3 120.301
4 5 32 C3 C3 HC 60.340
3 7 19 C3 C2 C3 120.825
7 19 14 C2 C3 C3 119.795
7 13 18 C2 C2 C2 119.952
13 18 15 C2 C2 C2 120.184
TORSION ANGLES
4 2 1 6 179.974
4 2 1 9 0.026
4 2 1 23 0.026
12 2 1 6 0.026
12 2 1 9 179.974
12 2 1 23 179.974
33 2 1 6 179.974
33 2 1 9 0.026
33 2 1 23 0.026
7 3 5 10 179.974
7 3 5 32 0.026
7 3 5 4 0.026
11 3 5 10 0.026
11 3 5 32 179.974
11 3 5 4 179.974
25 3 5 10 0.026
25 3 5 32 179.974
25 3 5 4 179.974
14 4 2 1 179.974
14 4 2 12 0.026
14 4 2 33 0.026
34 4 2 1 0.026
34 4 2 12 179.974
34 4 2 33 179.974
5 4 2 1 0.026
5 4 2 12 179.974
5 4 2 33 179.974
3 5 10 9 179.974
3 5 10 24 0.026
32 5 10 9 179.974
32 5 10 24 0.026
4 5 10 9 0.026
4 5 10 24 179.974
8 6 1 2 0.026
8 6 1 9 179.974
8 6 1 23 179.974
17 6 1 2 179.974
17 6 1 9 0.026
17 6 1 23 0.026
13 7 3 5 179.974
13 7 3 11 0.026
13 7 3 25 179.974
19 7 3 5 0.026
19 7 3 11 179.974
19 7 3 25 0.026
16 8 6 1 179.974
16 8 6 17 0.026
12 8 6 1 0.026
12 8 6 17 179.974
10 9 1 2 0.026
10 9 1 6 179.974
10 9 1 23 179.974
5 10 9 1 0.026
24 10 9 1 179.974
15 11 3 5 179.974
15 11 3 7 0.026
15 11 3 25 179.974
8 12 2 1 0.026
8 12 2 4 179.974
8 12 2 33 179.974
18 13 7 3 0.026
18 13 7 19 179.974
19 14 4 2 179.974
19 14 4 34 0.026
19 14 4 5 0.026
18 15 11 3 0.026
22 16 8 6 0.026
22 16 8 12 179.974
1 6 17 20 179.974
1 6 17 28 0.026
8 6 17 20 0.026
8 6 17 28 179.974
21 18 15 11 179.974
13 18 15 11 0.026
7 19 14 4 0.026
26 22 16 8 0.026
29 22 16 8 179.974
27 28 17 6 179.974
27 28 17 20 0.026
30 29 22 16 0.026
30 29 22 26 179.974
31 30 29 22 179.974
2 12 8 6 0.026
2 12 8 16 179.974
2 4 5 3 179.974
2 4 5 10 0.026
2 4 5 32 179.974
14 4 5 3 0.026
14 4 5 10 179.974
14 4 5 32 0.026
34 4 5 3 179.974
34 4 5 10 0.026
34 4 5 32 179.974
3 7 19 14 0.026
13 7 19 14 179.974
7 13 18 15 0.026
7 13 18 21 179.974
CHIRAL ATOMS
C 1 is chiral: clockwise
C 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 4 is chiral: clockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 10 is chiral: counterclockwise
C 22 is chiral: counterclockwise
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