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(6a,11b,16a,17a)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3-oxo androsta-1,4-diene-17-carboxylic acid |
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ID: API-9508 CAS:28416-82-2 Supplier:APIchem SMILES:[C@]12([C@@]3([C@H]([C@H]4[C@@]([C@]([C@@H](C4)C)(C(=O)O)O)(C[C@@H]3O)C)C[C@@H](C1=CC(=O)C=C2)F)F)C ChemMol.com FORMULA: C21H26F2O5
MASS: 396.4249
EXACT MASS: 396.1748304
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 2.2316 0.0000
C 3 0.7432 1.4885 0.0000
C 4 0.7458 2.6850 1.2956 0.0000
C 5 1.9614 0.7459 1.2877 2.2280 0.0000
C 6 1.2792 1.2912 0.7439 1.4838 0.7442 0.0000
C 7 2.9665 0.7472 2.2255 3.3730 1.2116 1.9153
C 8 1.2879 1.3001 0.7417 1.9727 1.4963 1.2931
C 9 0.7468 2.6872 1.2875 1.2894 2.5751 1.9628
C 10 1.9720 0.7418 1.2877 2.5833 1.2870 1.4877
C 11 3.1606 1.2017 2.4608 3.4146 1.2045 1.9390
C 12 2.6318 1.1998 2.0042 2.7749 0.7392 1.3558
C 13 1.4807 1.9611 1.2894 1.2875 1.2777 0.7375
C 14 1.2822 2.5683 1.4875 0.7426 1.9544 1.2771
C 15 1.2864 3.4045 1.9673 0.7354 2.9634 2.2192
C 16 3.3580 1.1950 2.6232 3.8669 1.8541 2.4834
C 17 1.2833 3.4074 1.9612 1.4771 3.2320 2.5625
C 18 1.4801 3.7117 2.2233 1.2750 3.3929 2.6642
F 19 0.7375 1.9658 0.7458 0.7468 1.4813 0.7370
O 20 3.1466 1.3305 2.4627 3.7568 2.0762 2.5418
O 21 2.2197 4.4513 2.9629 1.9473 4.1199 3.3852
O 22 3.6908 1.4835 2.9529 4.0609 1.8461 2.5827
C 23 0.7510 2.1701 0.9077 1.4827 2.1571 1.6472
C 24 2.6819 0.7500 1.9661 3.2466 1.4959 1.9729
O 25 1.4917 1.9767 1.2859 2.2375 2.2360 1.9687
F 26 1.9619 3.2364 2.2333 1.2822 2.5662 1.9609
O 27 4.0951 1.9004 3.3573 4.5850 2.4905 3.1679
C 28 3.8804 1.9172 3.1916 4.0891 1.9189 2.6345
H 29 1.4766 0.7552 0.7334 1.9641 0.7546 0.7458
H 30 1.9636 1.4876 1.4927 1.9662 0.7417 0.7489
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0233 0.0000
C 9 3.4340 1.4859 0.0000
C 10 1.3588 0.7552 2.2409 0.0000
C 11 0.7455 2.4708 3.7403 1.9335 0.0000
C 12 1.2086 2.2249 3.2852 1.9005 0.7466 0.0000
C 13 2.4857 1.9686 2.2275 2.2251 2.3166 1.6020
C 14 3.1636 2.2292 1.9646 2.6761 3.0484 2.3405
C 15 4.1026 2.5743 1.4875 3.2434 4.1480 3.4981
C 16 0.7375 2.2199 3.7027 1.4668 1.4166 1.9459
C 17 4.1545 2.2255 0.7396 2.9805 4.4203 3.9142
C 18 4.4450 2.6728 1.2822 3.4072 4.5972 4.0047
F 19 2.6349 1.4875 1.4843 1.9665 2.6712 2.0505
O 20 1.2834 1.8888 3.3496 1.1776 2.0277 2.3966
O 21 5.1838 3.3964 1.9592 4.1373 5.3227 4.7131
O 22 0.7368 2.7536 4.1706 2.0628 0.8501 1.5787
C 23 2.9125 0.9246 0.5701 1.6789 3.2750 2.8897
C 24 0.8850 1.4926 2.9784 0.7375 1.6087 1.8647
O 25 2.6552 0.7396 1.2921 1.3001 3.1722 2.9633
F 26 3.7728 2.9750 2.5716 3.4051 3.5513 2.8108
O 27 1.2838 2.9590 4.4432 2.2045 1.7417 2.4164
C 28 1.3199 3.2022 4.4743 2.6306 0.7376 1.3230
H 29 1.4953 0.7418 1.9588 0.7421 1.8002 1.4859
H 30 1.8613 1.9772 2.6815 1.9672 1.5944 0.8661
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.7391 0.0000
C 15 1.9596 1.2833 0.0000
C 16 3.1250 3.7591 4.5763 0.0000
C 17 2.6688 2.2197 1.2822 4.4413 0.0000
C 18 2.5625 1.9571 0.7396 4.8281 0.7375 0.0000
F 19 0.7432 0.7417 1.4822 3.1577 1.9563 1.9555
O 20 3.2558 3.7947 4.4208 0.7463 4.0842 4.5616
O 21 3.2209 2.5583 1.2750 5.5653 1.2822 0.7396
O 22 3.0753 3.7867 4.7949 0.9034 4.8898 5.1658
C 23 2.0830 2.0176 1.8918 3.1444 1.3070 1.8225
C 24 2.6790 3.2369 3.9334 0.7395 3.7179 4.1347
O 25 2.5753 2.6801 2.6841 2.7067 1.9705 2.5743
F 26 1.2885 0.7458 1.4771 4.4109 2.6666 2.2167
O 27 3.7674 4.4334 5.3012 0.7418 5.1821 5.5677
C 28 2.9205 3.6596 4.8165 1.7938 5.1478 5.2987
H 29 1.4833 1.9581 2.6699 1.9065 2.6665 2.9567
H 30 0.7385 1.4776 2.6711 2.5550 3.2316 3.2273
F 19 O 20 O 21 O 22 C 23 C 24
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F 19 0.0000
O 20 3.1139 0.0000
O 21 2.6636 5.2836 0.0000
O 22 3.3159 1.6457 5.9032 0.0000
C 23 1.3767 2.7795 2.5203 3.6485 0.0000
C 24 2.5754 0.5821 4.8678 1.4644 2.4155 0.0000
O 25 1.9672 2.2050 3.2384 3.3626 0.7924 1.9704
F 26 1.4875 4.5013 2.6568 4.3424 2.7118 3.9337
O 27 3.8643 1.2876 6.3055 0.9326 3.8834 1.4701
C 28 3.3547 2.5081 6.0170 0.9288 4.0126 2.1996
H 29 1.2807 1.8389 3.6963 2.2267 1.4751 1.2948
H 30 1.2876 2.8177 3.9135 2.3851 2.3949 2.2376
O 25 F 26 O 27 C 28 H 29 H 30
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O 25 0.0000
F 26 3.4078 0.0000
O 27 3.4180 5.0553 0.0000
C 28 3.8938 4.0872 1.8203 0.0000
H 29 1.4814 2.6759 2.6339 2.5378 0.0000
H 30 2.6872 1.9602 3.1402 2.1820 1.2972 0.0000
ATOMIC CHARGES
C 1 0.0660387328
C 2 0.0349355114
C 3 0.1643527222
C 4 -0.0034409046
C 5 -0.0169645666
C 6 0.0114510898
C 7 0.2183679578
C 8 0.1819902315
C 9 -0.0170031047
C 10 0.0382729951
C 11 0.0383611676
C 12 -0.0010418337
C 13 0.0379863810
C 14 0.1795746342
C 15 0.0364949725
C 16 0.3915852041
C 17 0.0378131312
C 18 0.1949004906
F 19 -0.2370771934
O 20 -0.2429448687
O 21 -0.2866008640
O 22 -0.2141344343
C 23 0.0112492933
C 24 0.0027770560
O 25 -0.2203012952
F 26 -0.2327805810
O 27 -0.2429448687
C 28 0.0030878480
H 29 0.0342656690
H 30 0.0317294267
BOND ANGLES
24 2 10 C3 C3 C3 59.255
2 10 8 C3 C3 C3 120.569
19 3 1 F C3 C3 59.376
3 1 23 C3 C3 C3 74.812
30 5 6 HC C3 C3 60.527
5 6 3 C3 C3 C3 119.835
5 6 29 C3 C3 HC 60.852
5 6 13 C3 C3 C3 119.148
2 5 6 C3 C3 C3 120.108
5 6 3 C3 C3 C3 119.835
5 6 29 C3 C3 HC 60.852
5 6 13 C3 C3 C3 119.148
29 6 3 HC C3 C3 58.983
6 3 1 C3 C3 C3 118.682
6 3 19 C3 C3 F 59.306
13 6 3 C3 C3 C3 121.017
6 3 1 C3 C3 C3 118.682
6 3 19 C3 C3 F 59.306
16 7 2 Cac C3 C3 107.199
7 2 10 C3 C3 C3 131.729
7 2 24 C3 C3 C3 72.474
22 7 2 O3 C3 C3 177.218
7 2 10 C3 C3 C3 131.729
7 2 24 C3 C3 C3 72.474
11 7 2 C3 C3 C3 107.230
7 2 10 C3 C3 C3 131.729
7 2 24 C3 C3 C3 72.474
25 8 3 O3 C3 C3 120.466
8 3 1 C3 C3 C3 120.301
8 3 19 C3 C3 F 179.677
28 11 12 C3 C3 C3 126.092
11 12 5 C3 C3 C3 108.322
26 14 4 F C3 C2 118.951
14 4 1 C3 C2 C3 118.951
2 7 16 C3 C3 Cac 107.199
22 7 16 O3 C3 Cac 75.583
11 7 16 C3 C3 Cac 145.570
15 18 17 C2 C2 C2 120.466
18 17 9 C2 C2 C2 120.466
1 3 19 C3 C3 F 59.376
2 7 22 C3 C3 O3 177.218
16 7 22 Cac C3 O3 75.583
11 7 22 C3 C3 O3 69.988
10 2 24 C3 C3 C3 59.255
3 8 25 C3 C3 O3 120.466
4 14 26 C2 C3 F 118.951
12 11 28 C3 C3 C3 126.092
3 6 29 C3 C3 HC 58.983
13 6 29 C3 C3 HC 179.974
6 5 30 C3 C3 HC 60.527
2 5 30 C3 C3 HC 179.364
17 18 15 C2 C2 C2 120.466
18 15 4 C2 C2 C2 119.626
3 6 13 C3 C3 C3 121.017
6 13 14 C3 C3 C3 119.746
29 6 13 HC C3 C3 179.974
6 13 14 C3 C3 C3 119.746
6 5 2 C3 C3 C3 120.108
5 2 10 C3 C3 C3 119.785
5 2 24 C3 C3 C3 179.040
30 5 2 HC C3 C3 179.364
5 2 10 C3 C3 C3 119.785
5 2 24 C3 C3 C3 179.040
2 7 11 C3 C3 C3 107.230
7 11 12 C3 C3 C3 108.181
7 11 28 C3 C3 C3 125.727
16 7 11 Cac C3 C3 145.570
7 11 12 C3 C3 C3 108.181
7 11 28 C3 C3 C3 125.727
22 7 11 O3 C3 C3 69.988
7 11 12 C3 C3 C3 108.181
7 11 28 C3 C3 C3 125.727
TORSION ANGLES
7 2 10 8 179.974
24 2 10 8 179.974
5 2 10 8 0.026
6 3 1 4 0.026
6 3 1 9 179.974
6 3 1 23 179.974
8 3 1 4 179.974
8 3 1 9 0.026
8 3 1 23 0.026
19 3 1 4 0.026
19 3 1 9 179.974
19 3 1 23 179.974
14 4 1 3 0.026
14 4 1 9 179.974
14 4 1 23 179.974
15 4 1 3 179.974
15 4 1 9 0.026
15 4 1 23 0.026
12 5 6 3 179.974
12 5 6 29 179.974
12 5 6 13 0.026
30 5 6 3 179.974
30 5 6 29 179.974
30 5 6 13 0.026
2 5 6 3 0.026
2 5 6 29 0.026
2 5 6 13 179.974
5 6 3 1 179.974
5 6 3 8 0.026
5 6 3 19 179.974
29 6 3 1 179.974
29 6 3 8 0.026
29 6 3 19 179.974
13 6 3 1 0.026
13 6 3 8 179.974
13 6 3 19 0.026
16 7 2 10 0.026
16 7 2 24 0.026
16 7 2 5 179.974
22 7 2 10 179.974
22 7 2 24 179.974
22 7 2 5 0.026
11 7 2 10 179.974
11 7 2 24 179.974
11 7 2 5 0.026
10 8 3 1 179.974
10 8 3 6 0.026
10 8 3 19 179.974
25 8 3 1 0.026
25 8 3 6 179.974
25 8 3 19 0.026
17 9 1 3 179.974
17 9 1 4 0.026
17 9 1 23 179.974
2 10 8 3 0.026
2 10 8 25 179.974
28 11 12 5 179.974
7 11 12 5 0.026
11 12 5 6 179.974
11 12 5 30 179.974
11 12 5 2 0.026
6 13 14 4 0.026
6 13 14 26 179.974
13 14 4 1 0.026
13 14 4 15 179.974
26 14 4 1 179.974
26 14 4 15 0.026
18 15 4 1 0.026
18 15 4 14 179.974
2 7 16 20 0.026
2 7 16 27 179.974
22 7 16 20 179.974
22 7 16 27 0.026
11 7 16 20 179.974
11 7 16 27 0.026
18 17 9 1 0.026
21 18 17 9 179.974
15 18 17 9 0.026
17 18 15 4 0.026
21 18 15 4 179.974
5 6 13 14 179.974
3 6 13 14 0.026
29 6 13 14 180.000
6 5 2 10 0.026
6 5 2 7 179.974
6 5 2 24 0.026
12 5 2 10 179.974
12 5 2 7 0.026
12 5 2 24 179.974
30 5 2 10 179.974
30 5 2 7 0.026
30 5 2 24 179.974
2 7 11 12 0.026
2 7 11 28 179.974
16 7 11 12 179.974
16 7 11 28 0.026
22 7 11 12 179.974
22 7 11 28 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 2 is chiral: clockwise
C 3 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
C 8 is chiral: counterclockwise
C 11 is chiral: clockwise
C 14 is chiral: counterclockwise
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