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Cholesterol
cholest-5-en-3-ol |
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ID: BBC/344 CAS:57-88-5 Supplier:Aronis SMILES:[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C FORMULA: C27H46O
MASS: 386.6535
EXACT MASS: 386.3548661
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 4.0652 0.0000
C 3 4.9152 1.3876 0.0000
C 4 1.3375 3.5914 4.1012 0.0000
C 5 2.6643 1.4011 2.4138 2.3042 0.0000
C 6 2.3179 2.3750 2.7677 1.3335 1.3371 0.0000
C 7 1.3298 5.3703 6.1312 2.1459 3.9712 3.4118
C 8 4.7304 2.4016 1.3892 3.6283 2.7752 2.4125
C 9 1.3272 3.5865 4.7229 2.3071 2.3092 2.6750
C 10 3.5826 2.7623 2.4083 2.3514 2.3737 1.3877
C 11 2.3042 2.3645 3.6285 2.6643 1.3375 2.3200
C 12 2.1627 4.8037 5.0876 1.3361 3.5987 2.4350
C 13 4.9302 1.4470 2.4636 4.7629 2.4591 3.6870
C 14 2.1583 5.7361 6.2221 2.1544 4.4043 3.4683
C 15 6.3390 2.4739 1.4550 5.5561 3.7547 4.2227
C 16 2.3836 6.3990 7.2986 3.4570 5.0075 4.6579
C 17 1.3375 4.8716 5.9225 2.6750 3.5306 3.5419
C 18 6.3549 2.5128 2.8797 6.0719 3.7887 4.8876
C 19 6.9563 2.8912 2.5126 6.4027 4.2922 5.1018
C 20 3.5914 1.3375 2.7250 3.5844 1.3831 2.7196
O 21 8.2892 4.2240 3.7306 7.7157 5.6251 6.4040
C 22 4.6896 8.6951 9.6046 5.6909 7.3090 6.9398
C 23 3.5676 7.6298 8.4458 4.4422 6.2297 5.7289
C 24 2.7789 6.3751 7.4621 4.0784 5.0606 5.0638
C 25 5.8752 9.9245 10.7674 6.7562 8.5282 8.0506
C 26 7.0054 11.0050 11.9200 7.9752 9.6223 9.2430
C 27 7.1536 10.9985 12.0280 8.2677 9.6566 9.4595
C 28 8.1808 12.2187 13.0793 9.0658 10.8260 10.3633
H 29 2.4115 3.6701 3.7977 1.0781 2.6547 1.3350
H 30 2.5550 3.3490 3.4320 1.2276 2.4120 1.0749
H 31 1.5971 2.4683 3.3818 1.4718 1.0673 1.2209
H 32 2.4052 6.4098 7.0957 3.0149 5.0171 4.3376
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 5.7713 0.0000
C 9 2.4359 4.9204 0.0000
C 10 4.4874 1.4027 4.0626 0.0000
C 11 3.5964 4.1126 1.3308 3.5973 0.0000
C 12 2.1417 4.3129 3.4177 2.9125 3.9803 0.0000
C 13 6.2593 3.7326 4.0993 4.2091 2.7693 6.0520
C 14 1.3210 5.5737 3.4683 4.1872 4.4062 1.3277
C 15 7.5750 2.4545 6.0351 3.7385 4.8384 6.5203
C 16 1.3518 7.0543 3.0206 5.8083 4.3365 3.4513
C 17 1.5841 5.9301 1.3335 4.8702 2.6643 3.3388
C 18 7.6845 4.2689 5.5577 5.1087 4.2274 7.3120
C 19 8.2598 3.7741 6.3864 4.9209 5.0812 7.5118
C 20 4.9157 3.6250 2.7319 3.6190 1.4011 4.9121
O 21 9.5917 4.8667 7.7029 6.1152 6.3891 8.7948
C 22 3.5451 9.3156 5.2288 8.0254 6.5596 5.4088
C 23 2.3185 8.0690 4.3332 6.7505 5.6396 4.0789
C 24 2.3199 7.4645 2.7904 6.3608 4.0864 4.4380
C 25 4.6413 10.3780 6.5207 9.0425 7.8487 6.2775
C 26 5.8357 11.6035 7.5062 10.2907 8.8352 7.5739
C 27 6.1345 11.8637 7.4220 10.6177 8.7217 8.0739
C 28 6.9544 12.6834 8.7657 11.3390 10.0965 8.5353
H 29 3.0254 2.9947 3.3250 1.5989 3.4207 1.3214
H 30 3.2927 2.6367 3.3413 1.2499 3.2922 1.6870
H 31 2.9069 3.4375 1.4921 2.5991 1.2343 2.8070
H 32 1.0810 6.6144 3.4888 5.2681 4.6762 2.5505
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 6.8389 0.0000
C 15 2.8751 7.6736 0.0000
C 16 7.1002 2.3765 8.7188 0.0000
C 17 5.4320 2.8727 7.2851 1.7291 0.0000
C 18 1.4585 8.1926 2.4993 8.5549 6.8905 0.0000
C 19 2.5131 8.5568 1.4481 9.2786 7.7047 1.4501
C 20 1.3699 5.5750 3.6869 5.7305 4.0652 2.8270
O 21 3.7340 9.8677 2.4130 10.6095 9.0259 2.4169
C 22 9.3277 4.1233 11.0262 2.3074 3.8957 10.7862
C 23 8.3942 2.7874 9.8856 1.3206 3.0496 9.8449
C 24 6.8117 3.5654 8.8108 1.3361 1.5456 8.2630
C 25 10.6176 4.9515 12.2050 3.5322 5.1929 12.0751
C 26 11.5957 6.2529 13.3425 4.6236 6.1745 13.0532
C 27 11.4296 6.7952 13.4106 4.8129 6.1294 12.8725
C 28 12.8637 7.2080 14.5152 5.8197 7.4322 14.3222
H 29 5.0172 2.5904 5.2161 4.3750 3.7479 6.1771
H 30 4.7201 2.9390 4.8481 4.6339 3.8893 5.8479
H 31 3.4189 3.4278 4.7763 3.9519 2.5521 4.8073
H 32 7.3350 1.2745 8.5483 1.2807 2.4613 8.7546
C 19 C 20 O 21 C 22 C 23 C 24
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C 19 0.0000
C 20 3.7303 0.0000
O 21 1.3329 5.0181 0.0000
C 22 11.5655 7.9606 12.8937 0.0000
C 23 10.5193 7.0263 11.8521 1.3361 0.0000
C 24 9.1664 5.4673 10.4753 2.6747 2.3046 0.0000
C 25 12.8084 9.2481 14.1400 1.3410 2.3229 4.0157
C 26 13.8684 10.2343 15.1941 2.3163 3.5401 4.8229
C 27 13.8022 10.0968 15.1097 2.6721 4.0082 4.6357
C 28 15.0963 11.4975 16.4261 3.5378 4.6360 6.1289
H 29 6.2595 4.0353 7.5219 6.5152 5.2143 5.1150
H 30 5.9004 3.7945 7.1583 6.8101 5.5208 5.3058
H 31 5.3595 2.1536 6.6923 6.2574 5.1636 4.0973
H 32 9.2925 5.9952 10.6218 2.8597 1.5284 2.6018
C 25 C 26 C 27 C 28 H 29 H 30
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C 25 0.0000
C 26 1.3361 0.0000
C 27 2.3118 1.3308 0.0000
C 28 2.3131 1.3369 2.3098 0.0000
H 29 7.4813 8.7490 9.1456 9.7669 0.0000
H 30 7.8020 9.0597 9.4256 10.0943 0.3683 0.0000
H 31 7.4657 8.5728 8.6465 9.7666 2.1901 2.0847
H 32 3.7757 5.0443 5.5288 6.0718 3.7075 4.0264
H 31 H 32
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H 31 0.0000
H 32 3.9604 0.0000
ATOMIC CHARGES
C 1 -0.0070236817
C 2 0.0113812507
C 3 -0.0468620202
C 4 -0.0226773332
C 5 -0.0192337888
C 6 -0.0215225010
C 7 -0.0193483752
C 8 -0.0348876600
C 9 -0.0008985881
C 10 0.0208627491
C 11 -0.0039487315
C 12 -0.0045397435
C 13 0.0060321415
C 14 -0.0042616754
C 15 0.0545185412
C 16 -0.0036528362
C 17 -0.0006091429
C 18 0.0335277140
C 19 0.1560082984
C 20 0.0037232866
O 21 -0.2228001094
C 22 -0.0000097407
C 23 -0.0002998289
C 24 -0.0003095691
C 25 -0.0000001240
C 26 -0.0000000005
C 27 0.0000000000
C 28 0.0000000000
H 29 0.0315491457
H 30 0.0315987716
H 31 0.0318485045
H 32 0.0318350468
BOND ANGLES
20 2 5 C3 C3 C3 60.614
2 5 11 C3 C3 C3 119.386
2 5 31 C3 C3 HC 179.974
8 3 2 C2 C2 C3 119.740
3 2 5 C2 C3 C3 119.902
3 2 20 C2 C3 C3 179.484
29 4 1 HC C3 C3 173.342
4 1 17 C3 C3 C3 179.974
31 5 11 HC C3 C3 60.533
5 11 9 C3 C3 C3 119.855
30 6 4 HC C3 C3 60.155
6 4 1 C3 C3 C3 120.411
6 4 29 C3 C3 HC 66.247
5 6 4 C3 C3 C3 119.269
6 4 1 C3 C3 C3 120.411
6 4 29 C3 C3 HC 66.247
32 7 1 HC C3 C3 172.186
7 1 17 C3 C3 C3 72.869
14 12 4 C3 C3 C3 107.953
12 4 1 C3 C3 C3 107.983
12 4 29 C3 C3 HC 65.358
19 15 3 C3 C3 C2 119.879
15 3 2 C3 C2 C3 120.973
15 3 8 C3 C2 C2 119.287
24 16 7 C3 C3 C3 119.330
16 7 1 C3 C3 C3 125.455
16 7 32 C3 C3 HC 62.359
21 19 18 O3 C3 C3 120.506
19 18 13 C3 C3 C3 119.547
5 2 20 C3 C3 C3 60.614
18 19 21 C3 C3 O3 120.506
7 16 24 C3 C3 C3 119.330
1 4 29 C3 C3 HC 173.342
4 6 30 C3 C3 HC 60.155
5 6 30 C3 C3 HC 179.424
11 5 31 C3 C3 HC 60.533
1 7 32 C3 C3 HC 172.186
4 12 14 C3 C3 C3 107.953
12 14 7 C3 C3 C3 107.917
4 6 5 C3 C3 C3 119.269
6 5 11 C3 C3 C3 120.320
6 5 31 C3 C3 HC 59.787
30 6 5 HC C3 C3 179.424
6 5 11 C3 C3 C3 120.320
6 5 31 C3 C3 HC 59.787
2 3 8 C3 C2 C2 119.740
3 8 10 C2 C2 C3 119.217
3 15 19 C2 C3 C3 119.879
15 19 18 C3 C3 C3 119.171
15 19 21 C3 C3 O3 120.323
TORSION ANGLES
3 2 5 11 179.974
3 2 5 31 179.974
3 2 5 6 0.026
13 2 5 11 0.026
13 2 5 31 0.026
13 2 5 6 179.974
20 2 5 11 0.026
20 2 5 31 0.026
20 2 5 6 179.974
15 3 2 5 179.974
15 3 2 13 0.026
15 3 2 20 0.026
8 3 2 5 0.026
8 3 2 13 179.974
8 3 2 20 179.974
6 4 1 7 179.974
6 4 1 9 0.026
6 4 1 17 180.000
12 4 1 7 0.026
12 4 1 9 179.974
12 4 1 17 180.000
29 4 1 7 0.026
29 4 1 9 179.974
29 4 1 17 180.000
2 5 11 9 179.974
31 5 11 9 0.026
6 5 11 9 0.026
10 6 4 1 179.974
10 6 4 12 0.026
10 6 4 29 0.026
30 6 4 1 179.974
30 6 4 12 0.026
30 6 4 29 0.026
5 6 4 1 0.026
5 6 4 12 179.974
5 6 4 29 179.974
14 7 1 4 0.026
14 7 1 9 179.974
14 7 1 17 179.974
16 7 1 4 179.974
16 7 1 9 0.026
16 7 1 17 0.026
32 7 1 4 0.026
32 7 1 9 179.974
32 7 1 17 179.974
3 8 10 6 0.026
11 9 1 4 0.026
11 9 1 7 179.974
11 9 1 17 179.974
8 10 6 4 179.974
8 10 6 30 179.974
8 10 6 5 0.026
5 11 9 1 0.026
14 12 4 1 0.026
14 12 4 6 179.974
14 12 4 29 179.974
18 13 2 5 179.974
18 13 2 3 0.026
18 13 2 20 179.974
12 14 7 1 0.026
12 14 7 16 179.974
12 14 7 32 179.974
19 15 3 2 0.026
19 15 3 8 179.974
23 16 7 1 179.974
23 16 7 14 0.026
23 16 7 32 0.026
24 16 7 1 0.026
24 16 7 14 179.974
24 16 7 32 179.974
19 18 13 2 0.026
21 19 18 13 179.974
15 19 18 13 0.026
25 22 23 16 179.974
22 23 16 7 179.974
22 23 16 24 0.026
26 25 22 23 179.974
27 26 25 22 0.026
28 26 25 22 179.974
4 12 14 7 0.026
4 6 5 2 179.974
4 6 5 11 0.026
4 6 5 31 0.026
10 6 5 2 0.026
10 6 5 11 179.974
10 6 5 31 179.974
30 6 5 2 179.974
30 6 5 11 0.026
30 6 5 31 0.026
2 3 8 10 0.026
15 3 8 10 179.974
3 15 19 18 0.026
3 15 19 21 179.974
CHIRAL ATOMS
C 1 is chiral: clockwise
C 2 is chiral: clockwise
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 6 is chiral: clockwise
C 7 is chiral: counterclockwise
C 16 is chiral: clockwise
C 19 is chiral: counterclockwise
C 26 is chiral: counterclockwise
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