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Pravastatin free base |
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ID: B184378 CAS:81093-37-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C12=C[C@H](C[C@@H]([C@@H]1[C@@H](CC[C@@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)OC(=O)[C@H](CC)C)O FORMULA: C23H36O7
MASS: 424.5277
EXACT MASS: 424.2461035
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.4331 0.8275 0.0000
C 4 2.8601 2.1884 1.4271 0.0000
C 5 0.8233 1.4259 2.1837 3.5975 0.0000
C 6 0.8155 1.4208 1.6500 2.9691 1.4208 0.0000
O 7 2.1899 1.4372 0.8250 0.8264 2.8631 2.4750
C 8 1.4301 0.8233 1.4250 2.4807 1.6500 2.1739
C 9 1.4292 1.6487 2.4762 3.7869 0.8248 2.1746
C 10 1.6430 1.4250 0.8275 1.6500 2.4662 1.4208
C 11 5.1557 4.3683 4.2829 3.7936 5.4119 5.7697
C 12 4.5951 3.7818 3.5902 2.9853 4.9500 5.1454
C 13 2.1835 1.4280 1.6424 2.1892 2.4750 2.8487
C 14 1.4208 1.6466 1.4352 2.4750 2.1728 0.8192
C 15 1.6481 1.4250 2.1793 3.3061 1.4264 2.4636
O 16 3.6028 2.8685 2.1826 0.8251 4.2943 3.7769
O 17 4.1333 3.3083 2.9741 2.1946 4.6007 4.5931
C 18 5.0191 4.2865 4.3591 4.1360 5.1516 5.7073
C 19 4.2886 3.5967 3.7760 3.7936 4.3657 5.0106
C 20 2.9734 2.4786 1.6512 0.8254 3.7782 2.8514
C 21 2.8622 2.1856 2.4729 2.8708 2.9771 3.5909
O 22 4.9500 4.1250 3.7721 2.8622 5.4091 5.4014
O 23 2.1728 2.4699 2.1865 2.9711 2.8458 1.4250
C 24 3.5995 2.8601 2.9706 2.9870 3.7826 4.2808
O 25 5.7165 5.0175 5.1450 4.9593 5.7751 6.4345
O 26 3.7826 2.9761 2.8529 2.4879 4.1250 4.3591
C 27 2.4714 2.1761 2.8500 3.7845 2.1797 3.2869
C 28 3.7760 3.3014 2.4741 1.4293 4.5876 3.5859
C 29 2.4678 2.1803 1.4293 1.4275 3.2911 2.1735
C 30 4.1324 3.7936 2.9876 2.1900 4.9557 3.7854
H 31 1.6500 0.8250 0.8155 1.6538 2.1821 2.1729
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 1.6544 0.0000
C 9 2.9820 1.4316 0.0000
C 10 1.4331 2.1769 2.9682 0.0000
C 11 3.5959 3.7826 4.9542 5.0209 0.0000
C 12 2.8550 3.3000 4.5960 4.2880 0.8269 0.0000
C 13 1.4292 0.8250 2.1861 2.4699 2.9771 2.4750
C 14 2.1886 2.4699 2.8500 0.8250 5.7181 5.0193
C 15 2.4798 0.8254 0.8250 2.8500 4.1292 3.7828
O 16 1.4313 2.9884 4.3799 2.4751 3.3257 2.4988
O 17 2.1835 2.9822 4.3760 3.6021 1.6533 0.8264
C 18 3.7791 3.5957 4.5951 5.1509 0.8254 1.4292
C 19 3.3014 2.8585 3.7826 4.5928 1.4316 1.6523
C 20 1.4334 2.9779 4.1273 1.4306 4.6078 3.7931
C 21 2.1877 1.4321 2.4792 3.3004 2.4750 2.1821
O 22 2.9671 3.7803 5.1551 4.3642 1.4375 0.8305
O 23 2.8610 3.2932 3.5858 1.4280 6.4449 5.7160
C 24 2.4766 2.1848 3.3042 3.7809 1.6500 1.4280
O 25 4.5909 4.2865 5.1545 5.9467 1.4250 2.1803
O 26 2.1821 2.4750 3.7828 3.5975 1.4301 0.8250
C 27 2.9745 1.4250 1.4280 3.5858 3.7820 3.5951
C 28 2.1854 3.7830 4.9501 2.1817 4.9713 4.1444
C 29 1.6529 2.8542 3.7753 0.8248 5.1599 4.3717
C 30 2.8708 4.3776 5.4202 2.4895 5.7976 4.9707
H 31 0.8275 0.8269 2.1861 1.6430 3.6012 2.9771
C 13 C 14 C 15 O 16 O 17 C 18
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C 13 0.0000
C 14 2.9703 0.0000
C 15 1.4316 2.9658 0.0000
O 16 2.4915 3.3001 3.7963 0.0000
O 17 2.1899 4.3720 3.6060 1.6724 0.0000
C 18 2.8585 5.7733 3.7826 3.8054 2.1869 0.0000
C 19 2.1852 5.1509 2.9771 3.6231 2.1916 0.8250
C 20 2.8625 2.1823 3.7831 1.4254 2.9880 4.9614
C 21 0.8305 3.7809 1.6542 2.9990 2.1919 2.1795
O 22 2.9741 5.1510 4.3682 2.1966 0.8167 2.1900
O 23 3.7747 0.8233 3.7699 3.7756 5.0233 6.5455
C 24 1.4321 4.3658 2.4792 2.8833 1.6579 1.4264
O 25 3.5967 6.5455 4.3683 4.6159 2.9756 0.8233
O 26 1.6500 4.2880 2.9762 2.2096 0.8346 1.6481
C 27 1.6487 3.7699 0.8233 4.1402 3.6026 3.3000
C 28 3.6015 2.8535 4.5950 1.6457 3.3181 5.4273
C 29 2.9722 1.4264 3.5905 2.1794 3.6051 5.4137
C 30 4.3000 2.9855 5.1630 2.4720 4.1444 6.2486
H 31 0.8269 2.1774 1.6523 2.1938 2.4833 3.5992
C 19 C 20 C 21 O 22 O 23 C 24
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C 19 0.0000
C 20 4.6057 0.0000
C 21 1.4264 3.6074 0.0000
O 22 2.4828 3.6034 2.8601 0.0000
O 23 5.9467 2.4708 4.5922 5.7728 0.0000
C 24 0.8248 3.7923 0.8250 2.1856 5.1510 0.0000
O 25 1.4280 5.7847 2.8544 2.8625 7.3288 2.1797
O 26 1.4292 3.3133 1.4280 1.4321 5.0185 0.8233
C 27 2.4750 4.3662 1.4275 4.2875 4.5809 2.1834
C 28 5.1691 0.8228 4.3000 3.7955 2.9660 4.3808
C 29 4.9542 0.8250 3.7845 4.2896 1.6458 4.1294
C 30 5.9700 1.4375 5.0381 4.6078 2.8648 5.1721
H 31 2.9795 2.1843 1.6574 3.3000 2.9673 2.1884
O 25 O 26 C 27 C 28 C 29 C 30
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O 25 0.0000
O 26 2.4714 0.0000
C 27 3.7826 2.8554 0.0000
C 28 6.2442 3.7990 5.1530 0.0000
C 29 6.2309 3.7869 4.2792 1.4271 0.0000
C 30 7.0668 4.6150 5.7841 0.8264 1.6646 0.0000
H 31 4.3681 2.1862 2.1819 2.9756 2.1777 3.6065
H 31
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H 31 0.0000
ATOMIC CHARGES
C 1 -0.0252520501
C 2 0.0371921022
C 3 0.1715774901
C 4 0.3163102930
C 5 -0.0092981574
C 6 0.0017456785
O 7 -0.4521715954
C 8 0.0075426475
C 9 -0.0268005505
C 10 0.0810383978
C 11 0.1468662586
C 12 0.3674459772
C 13 0.0030559231
C 14 0.1772966679
C 15 0.0221404274
O 16 -0.2501217296
O 17 -0.2455602706
C 18 0.1657970090
C 19 0.0663132980
C 20 0.0990719970
C 21 0.0329817440
O 22 -0.2455602706
O 23 -0.2181895949
C 24 0.1545606574
O 25 -0.2224574095
O 26 -0.2230618235
C 27 0.0046762259
C 28 0.0110873395
C 29 0.0116440418
C 30 0.0005704392
H 31 0.0395588371
BOND ANGLES
31 2 1 HC C3 C2 179.417
7 3 2 O3 C3 C3 120.858
3 2 1 C3 C3 C2 120.274
3 2 31 C3 C3 HC 59.142
10 3 2 C3 C3 C3 118.868
3 2 1 C3 C3 C2 120.274
3 2 31 C3 C3 HC 59.142
2 3 7 C3 C3 O3 120.858
10 3 7 C3 C3 O3 120.274
13 8 2 C3 C3 C3 120.069
8 2 1 C3 C3 C2 120.360
8 2 31 C3 C3 HC 60.223
15 8 2 C3 C3 C3 119.611
8 2 1 C3 C3 C2 120.360
8 2 31 C3 C3 HC 60.223
2 8 13 C3 C3 C3 120.069
15 8 13 C3 C3 C3 120.321
23 14 6 O3 C3 C2 120.365
14 6 1 C3 C2 C2 120.722
27 15 9 C3 C3 C2 120.069
15 9 5 C3 C2 C2 119.670
25 18 19 O3 C3 C3 120.069
18 19 24 C3 C3 C3 119.670
29 20 4 C3 C3 C2 119.744
20 4 7 C3 C2 O3 120.397
24 21 13 C3 C3 C3 119.782
6 14 23 C2 C3 O3 120.365
13 21 24 C3 C3 C3 119.782
19 18 25 C3 C3 O3 120.069
9 15 27 C2 C3 C3 120.069
4 20 29 C2 C3 C3 119.744
1 2 31 C2 C3 HC 179.417
2 3 10 C3 C3 C3 118.868
3 10 14 C3 C3 C3 120.566
7 3 10 O3 C3 C3 120.274
3 10 14 C3 C3 C3 120.566
2 8 15 C3 C3 C3 119.611
8 15 9 C3 C3 C2 120.321
8 15 27 C3 C3 C3 119.611
13 8 15 C3 C3 C3 120.321
8 15 9 C3 C3 C2 120.321
8 15 27 C3 C3 C3 119.611
TORSION ANGLES
3 2 1 5 179.974
3 2 1 6 0.026
8 2 1 5 0.026
8 2 1 6 179.974
31 2 1 5 179.974
31 2 1 6 0.026
7 3 2 1 179.974
7 3 2 8 0.026
7 3 2 31 0.026
10 3 2 1 0.026
10 3 2 8 179.974
10 3 2 31 179.974
16 4 7 3 179.974
20 4 7 3 0.026
9 5 1 2 0.026
9 5 1 6 179.974
14 6 1 2 0.026
14 6 1 5 179.974
2 3 7 4 179.974
10 3 7 4 0.026
13 8 2 1 179.974
13 8 2 3 0.026
13 8 2 31 0.026
15 8 2 1 0.026
15 8 2 3 179.974
15 8 2 31 179.974
15 9 5 1 0.026
3 10 14 6 0.026
3 10 14 23 179.974
12 11 18 19 0.026
12 11 18 25 179.974
17 12 11 18 179.974
22 12 11 18 179.974
2 8 13 21 179.974
15 8 13 21 0.026
10 14 6 1 0.026
23 14 6 1 179.974
27 15 9 5 179.974
8 15 9 5 0.026
11 18 19 24 0.026
25 18 19 24 179.974
18 19 24 21 179.974
18 19 24 26 0.026
28 20 4 7 179.974
28 20 4 16 0.026
29 20 4 7 0.026
29 20 4 16 179.974
24 21 13 8 179.974
13 21 24 19 179.974
13 21 24 26 0.026
30 28 20 4 179.974
30 28 20 29 0.026
2 3 10 14 0.026
7 3 10 14 179.974
2 8 15 9 0.026
2 8 15 27 179.974
13 8 15 9 179.974
13 8 15 27 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 3 is chiral: clockwise
C 8 is chiral: clockwise
C 14 is chiral: counterclockwise
C 15 is chiral: counterclockwise
C 18 is chiral: clockwise
C 20 is chiral: counterclockwise
C 21 is chiral: counterclockwise
C 24 is chiral: counterclockwise
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