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Mometasone Furoate |
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ID: B187301 CAS:83919-23-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@]12([C@](OC(=O)c3occc3)([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)O)Cl)C)C(=O)CCl)C FORMULA: C27H30Cl2O6
MASS: 521.4295
EXACT MASS: 520.1419440
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8341 0.0000
C 3 1.6574 2.4786 0.0000
C 4 2.4915 3.3112 0.8341 0.0000
C 5 0.8250 1.3375 1.4375 2.2015 0.0000
C 6 1.4280 2.1184 0.8341 1.4500 0.8233 0.0000
C 7 3.0057 3.7703 1.4559 0.8500 2.5041 1.6808
O 8 1.5816 0.7491 3.2268 4.0587 2.0172 2.8268
C 9 1.4375 2.2472 0.8250 1.4342 1.6574 1.4342
C 10 0.8233 1.5170 1.4342 2.1966 1.4280 1.6500
C 11 1.3321 0.8206 2.7295 3.5201 1.3244 2.1356
C 12 2.3439 1.5108 3.9694 4.7962 2.6805 3.5033
C 13 2.9790 3.8130 1.4250 0.8125 2.8625 2.1892
C 14 1.3375 1.3250 2.2472 2.9628 0.8341 1.5170
C 15 3.0177 2.2125 4.5710 5.3771 3.1904 4.0025
C 16 3.8099 4.5866 2.2073 1.4497 3.3273 2.5041
C 17 1.4648 0.8398 3.0894 3.9171 2.1399 2.8725
C 18 2.2057 2.7819 1.4559 1.6808 1.4497 0.8500
C 19 3.7831 4.6170 2.1769 1.4125 3.5987 2.8625
C 20 4.1543 4.9713 2.4969 1.6629 3.8071 3.0020
O 21 3.7025 2.8749 5.2988 6.1150 3.9452 4.7632
C 22 2.8838 3.5426 1.6750 1.4559 2.2073 1.4559
O 23 2.9178 2.1184 4.5747 5.4087 3.4220 4.2275
C 24 3.1955 2.4824 4.5965 5.3584 3.1631 3.9254
Cl 25 2.2073 2.9484 0.8500 0.8468 1.6700 0.8468
C 26 4.2999 3.5006 5.8220 6.6136 4.4135 5.2071
O 27 1.6887 1.4395 3.0800 3.8596 2.4968 3.0873
C 28 4.1066 3.3755 5.5046 6.2576 4.0687 4.8174
O 29 4.9992 5.8162 3.3418 2.5077 4.6419 3.8307
C 30 0.8250 0.9818 2.1884 2.9884 1.6500 2.1821
O 31 2.1892 2.9503 1.4280 1.6500 2.4807 2.1884
C 32 2.2039 3.0343 0.8280 0.8125 2.1992 1.6621
C 33 2.2058 1.4349 3.8589 4.6919 2.7659 3.5532
Cl 34 2.7659 2.1050 4.3631 5.1808 3.4345 4.1775
C 35 2.0931 1.3827 3.5553 4.3454 2.1467 2.9490
H 36 1.6500 2.0599 1.6574 2.2015 0.8250 0.8233
H 37 0.8296 1.6525 0.8280 1.6621 0.8171 0.8125
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 4.4959 0.0000
C 9 2.2098 2.9740 0.0000
C 10 2.8901 2.2035 0.8341 0.0000
C 11 3.8072 0.9884 2.7332 2.1452 0.0000
C 12 5.1837 0.7786 3.7504 2.9817 1.4410 0.0000
C 13 1.4436 4.5584 1.6466 2.4807 4.1443 5.3228
C 14 3.1268 1.7546 2.4786 2.1184 0.8002 2.2358
C 15 5.6695 1.5501 4.4521 3.7249 1.8673 0.8348
C 16 0.8233 5.3158 2.8838 3.6275 4.6287 6.0068
C 17 4.4695 0.7108 2.6666 1.8395 1.5091 1.3325
C 18 1.4500 3.4250 2.2098 2.5000 2.5816 4.0175
C 19 1.6485 5.3647 2.4699 3.3040 4.9053 6.1236
C 20 1.4292 5.7174 2.9997 3.8131 5.1310 6.4468
O 21 6.4367 2.1529 5.1206 4.3561 2.6296 1.3744
C 22 0.8341 4.2169 2.5000 3.0014 3.4052 4.8350
O 23 5.8883 1.4054 4.2108 3.3879 2.3029 0.9398
C 24 5.5340 1.9798 4.6189 3.9776 1.8908 1.4526
Cl 25 0.8341 3.6675 1.6750 2.2098 2.9753 4.3500
C 26 6.8473 2.8300 5.7364 5.0134 3.0945 2.0772
O 27 4.5284 1.5381 2.4706 1.6632 2.2308 2.1150
C 28 6.4003 2.8151 5.5326 4.8812 2.8055 2.1703
O 29 2.2056 6.5620 3.8226 4.6436 5.9643 7.2896
C 30 3.6275 1.5150 1.6574 0.8233 1.7766 2.2725
O 31 2.5000 3.6396 0.8233 1.4375 3.5138 4.4170
C 32 1.6625 3.7748 0.8404 1.6745 3.4250 4.5450
C 33 5.1969 0.8010 3.4795 2.6564 1.7829 0.8080
Cl 34 5.7651 1.5934 3.8589 3.0266 2.5816 1.5577
C 35 4.6089 1.0027 3.5232 2.8710 0.8262 0.9071
H 36 2.2063 2.6453 2.1884 2.1821 1.7591 3.1997
H 37 2.2060 2.4013 0.8404 0.8375 1.9750 3.1507
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.6668 0.0000
C 15 5.9662 2.5725 0.0000
C 16 1.6750 3.9377 6.4890 0.0000
C 17 4.3065 2.1480 2.1635 5.2699 0.0000
C 18 2.4933 1.8166 4.3875 2.2015 3.5894 0.0000
C 19 0.8233 4.3738 6.7465 1.4436 5.1280 2.9860
C 20 1.4580 4.5028 6.9975 0.8269 5.5752 2.8792
O 21 6.6753 3.3536 0.7850 7.2580 2.6482 5.1697
C 22 2.1991 2.6492 5.2210 1.4375 4.3213 0.8341
O 23 5.8434 3.1019 1.3888 6.7050 1.5498 4.8260
C 24 6.0194 2.4148 0.7878 6.3366 2.6734 4.1619
Cl 25 1.6593 2.3125 4.8397 1.6574 3.6709 0.8341
C 26 7.2296 3.7207 1.2885 7.6579 3.4020 5.5008
O 27 4.0975 2.7394 2.9493 5.2846 0.8280 3.8912
C 28 6.9287 3.3011 1.3464 7.1930 3.4774 5.0013
O 29 2.2264 5.3194 7.8315 1.4542 6.4172 3.6401
C 30 3.3040 2.0599 3.0651 4.3956 1.0359 2.9984
O 31 1.4280 3.3001 5.1613 3.0014 3.2245 2.8838
C 32 0.8062 3.0289 5.2131 2.1939 3.5024 2.2060
C 33 5.1136 2.5556 1.5926 6.0088 0.8197 4.1975
Cl 34 5.5040 3.3300 2.2201 6.5586 1.3051 4.8834
C 35 4.9680 1.5088 1.0648 5.4271 1.7108 3.3250
H 36 2.9790 0.9818 3.5514 2.9980 2.8938 0.8361
H 37 2.1869 1.6424 3.7793 2.9970 2.2746 1.6625
C 19 C 20 O 21 C 22 O 23 C 24
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C 19 0.0000
C 20 0.8502 0.0000
O 21 7.4674 7.7486 0.0000
C 22 2.4825 2.1933 6.0028 0.0000
O 23 6.6622 7.0716 1.4046 5.6219 0.0000
C 24 6.7613 6.9176 1.3402 4.9896 2.1663 0.0000
Cl 25 2.1818 2.1933 5.6047 0.8250 5.0642 4.7264
C 26 7.9988 8.2090 0.8453 6.3319 2.2492 1.3559
O 27 4.9159 5.4689 3.3510 4.5323 2.0780 3.4964
C 28 7.6641 7.7974 1.3809 5.8189 2.6450 0.9146
O 29 1.4706 0.8450 8.5861 2.8917 7.9163 7.7324
C 30 4.1273 4.6242 3.6350 3.6224 2.5841 3.4320
O 31 2.1802 2.8859 5.7911 2.9984 4.7691 5.3845
C 32 1.6295 2.1924 5.9064 2.1980 5.0423 5.3137
C 33 5.9332 6.3543 1.9177 4.9731 0.7315 2.2600
Cl 34 6.3269 6.8268 2.2992 5.6251 0.8963 2.9629
C 35 5.7314 5.9495 1.8448 4.1579 1.8467 1.1066
H 36 3.5987 3.6182 4.3339 1.6700 4.0334 3.3407
H 37 2.9756 3.3247 4.4922 2.1980 3.7473 3.8641
Cl 25 C 26 O 27 C 28 O 29 C 30
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Cl 25 0.0000
C 26 6.0282 0.0000
O 27 3.7941 4.1452 0.0000
C 28 5.6041 0.8213 4.2812 0.0000
O 29 3.0071 9.0340 6.2931 8.6041 0.0000
C 30 2.8838 4.3428 0.9112 4.3052 5.4587 0.0000
O 31 2.2057 6.4497 2.8403 6.2945 3.6375 2.1892
C 32 1.4450 6.4873 3.2992 6.2275 3.0000 2.4978
C 33 4.3799 2.7224 1.4341 2.9385 7.1985 1.8554
Cl 34 4.9731 3.1443 1.4626 3.5226 7.6634 2.2058
C 35 3.7812 2.2684 2.5341 2.0139 6.7797 2.3485
H 36 1.4377 4.6723 3.3133 4.1960 4.4119 2.4750
H 37 1.4450 5.0456 2.3494 4.7782 4.1697 1.4388
O 31 C 32 C 33 Cl 34 C 35 H 36
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O 31 0.0000
C 32 0.8376 0.0000
C 33 4.0431 4.3118 0.0000
Cl 34 4.2954 4.6986 0.8250 0.0000
C 35 4.2806 4.2402 1.5742 2.3909 0.0000
H 36 2.9793 2.4854 3.4345 4.1596 2.4892 0.0000
H 37 1.6637 1.4500 3.0336 3.5621 2.7915 1.4171
H 37
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H 37 0.0000
ATOMIC CHARGES
C 1 0.0390461266
C 2 0.1872430573
C 3 0.0979677734
C 4 0.0487302745
C 5 -0.0175225982
C 6 -0.0061394198
C 7 -0.0367228093
O 8 -0.4434230268
C 9 0.1660687986
C 10 0.0376071955
C 11 0.0433565852
C 12 0.3764669630
C 13 -0.0185067077
C 14 -0.0001566497
C 15 0.2206352748
C 16 0.0338602118
C 17 0.2027639662
C 18 0.0013694222
C 19 0.0377635372
C 20 0.1948166489
O 21 -0.4438548821
C 22 0.0221740821
O 23 -0.2414256633
C 24 0.0474666962
Cl 25 -0.1133180197
C 26 0.1799257917
O 27 -0.2910881154
C 28 0.0440192348
O 29 -0.2866019842
C 30 0.0036732202
O 31 -0.2218618318
C 32 0.0096969559
C 33 0.1625675922
Cl 34 -0.1051335240
C 35 0.0040216566
H 36 0.0317176137
H 37 0.0327965535
BOND ANGLES
8 2 1 O3 C3 C3 174.870
2 1 30 C3 C3 C3 72.560
17 2 1 C2 C3 C3 122.097
2 1 30 C3 C3 C3 72.560
25 3 9 Cl C3 C3 179.974
3 9 10 C3 C3 C3 119.638
3 9 31 C3 C3 O3 120.069
6 3 9 C3 C3 C3 119.638
3 9 10 C3 C3 C3 119.638
3 9 31 C3 C3 O3 120.069
32 4 3 C3 C3 C3 60.362
4 3 9 C3 C3 C3 119.638
4 3 25 C3 C3 Cl 60.362
4 3 6 C3 C3 C3 120.723
36 5 1 HC C3 C3 179.974
5 1 30 C3 C3 C3 179.974
37 6 5 HC C3 C3 59.931
6 5 1 C3 C3 C3 120.069
6 5 36 C3 C3 HC 59.931
22 7 4 C3 C2 C3 119.638
7 4 3 C2 C3 C3 119.638
7 4 32 C2 C3 C3 179.974
1 2 8 C3 C3 O3 174.870
17 2 8 C2 C3 O3 52.773
31 9 10 O3 C3 C3 120.293
9 10 1 C3 C3 C3 120.293
35 11 2 C3 C3 C3 114.200
11 2 1 C3 C3 C3 107.220
11 2 8 C3 C3 O3 77.910
11 2 17 C3 C3 C2 130.683
11 14 5 C3 C3 C3 108.238
14 5 1 C3 C3 C3 107.440
14 5 36 C3 C3 HC 72.560
1 2 17 C3 C3 C2 122.097
8 2 17 O3 C3 C2 52.773
16 20 19 C2 C2 C2 118.797
20 19 13 C2 C2 C2 121.194
9 3 25 C3 C3 Cl 179.974
6 3 25 C3 C3 Cl 60.362
28 26 21 Car Car O2 111.893
26 21 15 Car O2 Car 104.370
10 9 31 C3 C3 O3 120.293
3 4 32 C3 C3 C3 60.362
2 11 35 C3 C3 C3 114.200
1 5 36 C3 C3 HC 179.974
5 6 37 C3 C3 HC 59.931
5 14 11 C3 C3 C3 108.238
14 11 2 C3 C3 C3 109.661
14 11 35 C3 C3 C3 136.138
9 3 6 C3 C3 C3 119.638
3 6 5 C3 C3 C3 120.293
3 6 37 C3 C3 HC 60.362
25 3 6 Cl C3 C3 60.362
3 6 5 C3 C3 C3 120.293
3 6 37 C3 C3 HC 60.362
4 7 22 C3 C2 C3 119.638
7 22 18 C2 C3 C3 120.723
21 26 28 O2 Car Car 111.893
26 28 24 Car Car Car 102.584
19 20 16 C2 C2 C2 118.797
20 16 7 C2 C2 C2 120.009
TORSION ANGLES
8 2 1 5 179.974
8 2 1 10 0.026
8 2 1 30 0.026
11 2 1 5 0.026
11 2 1 10 179.974
11 2 1 30 179.974
17 2 1 5 179.974
17 2 1 10 0.026
17 2 1 30 0.026
4 3 9 10 179.974
4 3 9 31 0.026
25 3 9 10 180.000
25 3 9 31 180.000
6 3 9 10 0.026
6 3 9 31 179.974
7 4 3 9 179.974
7 4 3 25 0.026
7 4 3 6 0.026
13 4 3 9 0.026
13 4 3 25 179.974
13 4 3 6 179.974
32 4 3 9 0.026
32 4 3 25 179.974
32 4 3 6 179.974
6 5 1 2 179.974
6 5 1 10 0.026
6 5 1 30 180.000
14 5 1 2 0.026
14 5 1 10 179.974
14 5 1 30 180.000
36 5 1 2 180.000
36 5 1 10 180.000
36 5 1 30 180.000
18 6 5 1 179.974
18 6 5 14 0.026
18 6 5 36 0.026
37 6 5 1 0.026
37 6 5 14 179.974
37 6 5 36 179.974
3 6 5 1 0.026
3 6 5 14 179.974
3 6 5 36 179.974
16 7 4 3 179.974
16 7 4 13 0.026
16 7 4 32 180.000
22 7 4 3 0.026
22 7 4 13 179.974
22 7 4 32 180.000
1 2 8 12 179.974
11 2 8 12 0.026
17 2 8 12 179.974
3 9 10 1 0.026
31 9 10 1 179.974
9 10 1 2 179.974
9 10 1 5 0.026
9 10 1 30 179.974
35 11 2 1 179.974
35 11 2 8 0.026
35 11 2 17 0.026
14 11 2 1 0.026
14 11 2 8 179.974
14 11 2 17 179.974
15 12 8 2 0.026
23 12 8 2 179.974
19 13 4 3 179.974
19 13 4 7 0.026
19 13 4 32 179.974
11 14 5 1 0.026
11 14 5 6 179.974
11 14 5 36 179.974
21 15 12 8 179.974
21 15 12 23 0.026
24 15 12 8 0.026
24 15 12 23 179.974
20 16 7 4 0.026
20 16 7 22 179.974
1 2 17 27 0.026
1 2 17 33 179.974
8 2 17 27 179.974
8 2 17 33 0.026
11 2 17 27 179.974
11 2 17 33 0.026
22 18 6 5 179.974
22 18 6 37 180.000
22 18 6 3 0.026
20 19 13 4 0.026
29 20 19 13 179.974
16 20 19 13 0.026
26 21 15 12 179.974
26 21 15 24 0.026
7 22 18 6 0.026
28 24 15 12 179.974
28 24 15 21 0.026
28 26 21 15 0.026
26 28 24 15 0.026
34 33 17 2 179.974
34 33 17 27 0.026
5 14 11 2 0.026
5 14 11 35 179.974
9 3 6 5 0.026
9 3 6 18 179.974
9 3 6 37 0.026
4 3 6 5 179.974
4 3 6 18 0.026
4 3 6 37 179.974
25 3 6 5 179.974
25 3 6 18 0.026
25 3 6 37 179.974
4 7 22 18 0.026
16 7 22 18 179.974
21 26 28 24 0.026
19 20 16 7 0.026
29 20 16 7 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 11 is chiral: clockwise
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