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Norethisterone
17-ethynyl-17-hydroxyestr-4-en-3-one |
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ID: BBC/437 CAS:68-22-4 Supplier:Aronis SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@H]4C(=CC(=O)CC4)CC3)CC2)CC[C@]1(C#C)O)C FORMULA: C20H26O2
MASS: 298.4192
EXACT MASS: 298.1932801
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.3375 0.0000
C 3 4.9390 4.1270 0.0000
C 4 2.3257 1.3427 2.7842 0.0000
C 5 2.6931 2.3375 2.4169 1.3608 0.0000
C 6 4.0828 3.6144 1.4043 2.3917 1.3898 0.0000
C 7 1.3532 2.1759 6.1846 3.4501 4.0271 5.4150
C 8 6.3751 5.5933 1.4663 4.2506 3.7672 2.4996
C 9 2.6630 3.4819 7.5282 4.7836 5.3546 6.7442
C 10 1.3448 2.3292 4.7565 2.7000 2.3397 3.6070
C 11 2.3375 2.6931 3.6336 2.3361 1.3375 2.3531
C 12 3.5971 2.3663 2.4250 1.3960 2.3970 2.7872
C 13 2.1760 1.3533 5.1284 2.4598 3.6489 4.8446
C 14 3.5753 4.2142 8.3275 5.5504 6.2436 7.6284
C 15 4.9793 4.8172 2.4963 3.7352 2.4802 1.4741
C 16 4.7439 3.6428 1.4001 2.4182 2.7834 2.4223
C 17 6.9926 6.4421 2.5291 5.1327 4.2995 2.9098
C 18 2.1676 2.1688 6.2631 3.4923 4.4508 5.7726
O 19 8.3362 7.7662 3.7577 6.4459 5.6432 4.2534
C 20 6.3919 6.1124 2.9024 4.9210 3.7955 2.5294
O 21 2.2070 3.4153 7.0998 4.5319 4.7542 6.1155
C 22 1.3625 2.7000 5.9643 3.5722 3.5713 4.9012
H 23 2.4153 1.0813 3.8149 1.3350 2.6793 3.6880
H 24 1.2517 1.1712 3.7016 1.2838 1.4566 2.8436
H 25 3.0877 2.3438 1.8527 1.0419 0.8550 1.3722
H 26 3.6657 3.5632 2.4751 2.6128 1.2662 1.0708
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 7.6400 0.0000
C 9 1.3443 8.9843 0.0000
C 10 2.4603 6.0801 3.5687 0.0000
C 11 3.6489 4.8527 4.8620 1.3629 0.0000
C 12 4.5324 3.7638 5.8051 4.0959 3.6173 0.0000
C 13 2.1708 6.5714 3.1583 3.4530 4.0271 2.9378
C 14 2.2229 9.7920 1.0002 4.5576 5.8314 6.4439
C 15 6.3308 2.9042 7.6017 4.1436 2.7821 4.2613
C 16 5.8155 2.4754 7.1226 4.9498 4.1209 1.4043
C 17 8.3231 1.4636 9.6539 6.4253 5.0874 4.9541
C 18 1.3320 7.7258 1.9043 3.4923 4.4502 4.2166
O 19 9.6659 2.4342 10.9975 7.7518 6.4050 6.1593
C 20 7.7451 2.5251 9.0312 5.5929 4.2309 5.1464
O 21 1.4589 8.5089 1.3687 2.6144 3.9760 5.7656
C 22 1.5976 7.3384 2.3756 1.3427 2.7056 4.9086
H 23 3.0618 5.2438 4.2687 3.3481 3.4414 1.6041
H 24 2.5715 5.1281 3.9036 1.4329 1.5221 2.6739
H 25 4.3375 3.3025 5.6818 3.0419 2.1844 1.6197
H 26 5.0176 3.4671 6.2942 2.8869 1.5312 3.4444
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.6081 0.0000
C 15 6.1239 8.5474 0.0000
C 16 4.3397 7.8071 3.7755 0.0000
C 17 7.5677 10.5323 2.5176 3.8042 0.0000
C 18 1.3354 2.2727 6.9049 5.6037 8.6107 0.0000
O 19 8.8619 11.8735 3.7434 4.9083 1.3437 9.9330
C 20 7.3699 9.9664 1.4497 4.3024 1.4585 8.2460
O 21 3.6269 2.3025 6.7578 6.9496 8.9932 2.6896
C 22 3.3722 3.3752 5.4855 5.9658 7.7530 2.8934
H 23 1.3432 4.8559 5.0656 3.0005 6.2917 2.6142
H 24 2.5092 4.7870 3.8437 3.6358 5.7520 3.0717
H 25 3.5009 6.5006 2.7843 1.9485 4.1006 4.5111
H 26 4.8963 7.2354 1.3137 3.3912 3.5623 5.6111
O 19 C 20 O 21 C 22 H 23 H 24
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O 19 0.0000
C 20 2.4303 0.0000
O 21 10.3297 8.2069 0.0000
C 22 9.0842 6.9350 1.2765 0.0000
H 23 7.5656 6.2112 4.4111 3.7768 0.0000
H 24 7.0951 5.2186 3.4021 2.3333 2.0142 0.0000
H 25 5.4224 3.8970 5.2613 4.1628 2.3160 1.8593
H 26 4.8746 2.7382 5.4901 4.2275 3.9413 2.5415
H 25 H 26
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H 25 0.0000
H 26 1.8316 0.0000
ATOMIC CHARGES
C 1 0.0329058254
C 2 -0.0194671633
C 3 -0.0459513036
C 4 -0.0254026687
C 5 -0.0228976908
C 6 -0.0069041813
C 7 0.1794324878
C 8 0.0286428286
C 9 -0.0490865637
C 10 0.0027061876
C 11 -0.0041268435
C 12 -0.0001771855
C 13 -0.0005694129
C 14 -0.0117404869
C 15 0.0076014594
C 16 0.0214473323
C 17 0.1724923313
C 18 0.0426509007
O 19 -0.2913588518
C 20 0.0691274516
O 21 -0.2124457520
C 22 0.0031271976
H 23 0.0316550177
H 24 0.0312822016
H 25 0.0315505765
H 26 0.0355063060
BOND ANGLES
23 2 1 HC C3 C3 173.804
2 1 22 C3 C3 C3 179.974
24 4 2 HC C3 C3 52.904
4 2 1 C3 C3 C3 120.386
4 2 23 C3 C3 HC 65.809
25 5 11 HC C3 C3 169.895
5 11 10 C3 C3 C3 120.091
4 5 11 C3 C3 C3 119.941
5 11 10 C3 C3 C3 120.091
26 6 5 HC C3 C3 60.295
6 5 11 C3 C3 C3 119.256
6 5 25 C3 C3 HC 70.849
6 5 4 C3 C3 C3 120.803
9 7 1 C1 C3 C3 161.628
7 1 22 C3 C3 C3 72.070
21 7 1 O3 C3 C3 103.346
7 1 22 C3 C3 C3 72.070
1 7 9 C3 C3 C1 161.628
21 7 9 O3 C3 C1 58.282
3 16 12 C2 C3 C3 119.706
16 12 4 C3 C3 C3 119.442
8 17 20 C2 C2 C3 119.578
17 20 15 C2 C3 C3 119.930
13 18 7 C3 C3 C3 108.944
18 7 1 C3 C3 C3 107.650
18 7 9 C3 C3 C1 90.722
18 7 21 C3 C3 O3 149.004
1 7 21 C3 C3 O3 103.346
9 7 21 C1 C3 O3 58.282
1 2 23 C3 C3 HC 173.804
2 4 24 C3 C3 HC 52.904
11 5 25 C3 C3 HC 169.895
4 5 25 C3 C3 HC 49.954
5 6 26 C3 C3 HC 60.295
7 18 13 C3 C3 C3 108.944
18 13 2 C3 C3 C3 107.541
11 5 4 C3 C3 C3 119.941
5 4 2 C3 C3 C3 119.672
5 4 24 C3 C3 HC 66.769
25 5 4 HC C3 C3 49.954
5 4 2 C3 C3 C3 119.672
5 4 24 C3 C3 HC 66.769
12 16 3 C3 C3 C2 119.706
16 3 6 C3 C2 C3 119.489
20 17 8 C3 C2 C2 119.578
17 8 3 C2 C2 C2 119.360
TORSION ANGLES
4 2 1 7 179.974
4 2 1 10 0.026
4 2 1 22 180.000
13 2 1 7 0.026
13 2 1 10 179.974
13 2 1 22 180.000
23 2 1 7 0.026
23 2 1 10 179.974
23 2 1 22 180.000
8 3 6 5 179.974
8 3 6 15 0.026
8 3 6 26 0.026
16 3 6 5 0.026
16 3 6 15 179.974
16 3 6 26 179.974
12 4 2 1 179.974
12 4 2 13 0.026
12 4 2 23 0.026
24 4 2 1 0.026
24 4 2 13 179.974
24 4 2 23 179.974
5 4 2 1 0.026
5 4 2 13 179.974
5 4 2 23 179.974
6 5 11 10 179.974
25 5 11 10 0.026
4 5 11 10 0.026
3 6 5 11 179.974
3 6 5 25 0.026
3 6 5 4 0.026
15 6 5 11 0.026
15 6 5 25 179.974
15 6 5 4 179.974
26 6 5 11 0.026
26 6 5 25 179.974
26 6 5 4 179.974
9 7 1 2 179.974
9 7 1 10 0.026
9 7 1 22 0.026
18 7 1 2 0.026
18 7 1 10 179.974
18 7 1 22 179.974
21 7 1 2 179.974
21 7 1 10 0.026
21 7 1 22 0.026
17 8 3 6 0.026
17 8 3 16 179.974
1 7 9 14 179.974
18 7 9 14 0.026
21 7 9 14 179.974
11 10 1 2 0.026
11 10 1 7 179.974
11 10 1 22 179.974
5 11 10 1 0.026
16 12 4 2 179.974
16 12 4 24 179.974
16 12 4 5 0.026
18 13 2 1 0.026
18 13 2 4 179.974
18 13 2 23 179.974
20 15 6 3 0.026
20 15 6 5 179.974
20 15 6 26 179.974
3 16 12 4 0.026
19 17 20 15 179.974
8 17 20 15 0.026
13 18 7 1 0.026
13 18 7 9 179.974
13 18 7 21 179.974
17 20 15 6 0.026
7 18 13 2 0.026
11 5 4 2 0.026
11 5 4 12 179.974
11 5 4 24 0.026
6 5 4 2 179.974
6 5 4 12 0.026
6 5 4 24 179.974
25 5 4 2 179.974
25 5 4 12 0.026
25 5 4 24 179.974
12 16 3 6 0.026
12 16 3 8 179.974
20 17 8 3 0.026
19 17 8 3 179.974
CHIRAL ATOMS
C 1 is chiral: clockwise
C 2 is chiral: counterclockwise
C 4 is chiral: clockwise
C 5 is chiral: clockwise
C 6 is chiral: clockwise
C 7 is chiral: counterclockwise
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