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Mycophenolic Acid |
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ID: B184439 CAS:24280-93-1 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c12c(c(c(c(c1O)C/C=C(/CCC(=O)O)C)OC)C)COC2=O FORMULA: C17H20O6
MASS: 320.3371
EXACT MASS: 320.1259884
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7375 0.0000
C 3 0.7396 1.2843 0.0000
C 4 1.2833 1.4838 0.7468 0.0000
C 5 1.4801 1.2875 1.2864 0.7375 0.0000
C 6 1.2864 0.7504 1.4875 1.2822 0.7396 0.0000
C 7 0.7432 1.2003 1.3487 2.0016 2.2138 1.9092
O 8 1.1979 1.1977 1.9260 2.4519 2.4538 1.9385
C 9 1.1975 0.7432 1.9004 2.2158 2.0084 1.3666
C 10 1.9563 2.2213 1.2833 0.7375 1.2786 1.9560
C 11 2.5708 2.6774 1.9701 1.2875 1.4817 2.2213
C 12 5.1375 5.1937 4.5159 3.8542 3.9233 4.6264
O 13 1.3259 1.9207 1.6674 2.4062 2.7800 2.5918
C 14 3.2287 3.3956 2.5708 1.9588 2.2171 2.9567
O 15 5.1920 5.1417 4.6385 3.9265 3.8542 4.5063
O 16 1.2864 1.9609 0.7375 1.2822 1.9568 2.2250
O 17 2.2192 1.9637 1.9610 1.2771 0.7391 1.2792
C 18 4.5104 4.6325 3.8583 3.2329 3.3956 4.1229
C 19 3.8500 3.9233 3.2348 2.5667 2.6694 3.3905
O 20 5.7946 5.8911 5.1458 4.5146 4.6325 5.3450
C 21 1.9595 1.2885 2.2250 1.9568 1.2822 0.7375
C 22 3.3957 3.7071 2.6745 2.2233 2.6699 3.3937
C 23 2.6699 2.2270 2.5707 1.9581 1.2843 1.4766
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 0.7426 0.0000
C 9 1.2000 0.7377 0.0000
C 10 2.6284 3.1491 2.9516 0.0000
C 11 3.2839 3.7298 3.4203 0.7504 0.0000
C 12 5.8467 6.2894 5.9280 3.2385 2.5667 0.0000
O 13 0.7432 1.3254 1.9206 2.9074 3.6266 6.1406
C 14 3.9145 4.4100 4.1386 1.2875 0.7354 1.9637
O 15 5.9246 6.2911 5.8539 3.4064 2.6729 0.7458
O 16 1.6088 2.3175 2.4800 1.4750 2.2255 4.6284
O 17 2.9518 3.1551 2.6413 1.4750 1.2756 3.3956
C 18 5.2015 5.6839 5.3742 2.5750 1.9596 0.7391
C 19 4.5606 5.0045 4.6621 1.9653 1.2792 1.2875
O 20 6.4887 6.9628 6.6296 3.8625 3.2334 0.7426
C 21 2.4860 2.3255 1.6225 2.5608 2.6669 4.8562
C 22 4.0091 4.5933 4.4360 1.4859 1.2859 2.2291
C 23 3.3571 3.4084 2.7828 2.2208 1.9555 3.7050
O 13 C 14 O 15 O 16 O 17 C 18
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O 13 0.0000
C 14 4.1784 0.0000
O 15 6.2993 2.2270 0.0000
O 16 1.5838 2.6700 4.8625 0.0000
O 17 3.5141 1.9489 3.2320 2.5593 0.0000
C 18 5.4563 1.2875 1.2843 3.9224 2.9598 0.0000
C 19 4.8727 0.7391 1.4879 3.3932 2.2171 0.7426
O 20 6.7378 2.5750 1.2864 5.1920 4.1277 1.2875
C 21 3.2089 3.3855 4.6244 2.9625 1.4807 4.4405
C 22 4.1409 0.7500 2.6816 2.5625 2.5614 1.4900
C 23 3.9954 2.5577 3.3956 3.2269 0.7458 3.3918
C 19 O 20 C 21 C 22 C 23
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C 19 0.0000
O 20 1.9678 0.0000
C 21 3.6978 5.5937 0.0000
C 22 1.2879 2.6820 3.9170 0.0000
C 23 2.6669 4.4477 1.2792 3.2285 0.0000
ATOMIC CHARGES
C 1 0.1135484954
C 2 0.0295747271
C 3 0.2008778828
C 4 0.0548503962
C 5 0.1338673807
C 6 0.0117318828
C 7 0.3444582617
O 8 -0.4403707001
C 9 0.2354597549
C 10 0.0579881951
C 11 -0.0296478006
C 12 0.3651912698
O 13 -0.2447782754
C 14 -0.0472763691
O 15 -0.2456419443
O 16 -0.2865812704
O 17 -0.4719595874
C 18 0.1183705550
C 19 0.0335143339
O 20 -0.2456419443
C 21 0.0339873236
C 22 0.0260395312
C 23 0.2524379015
BOND ANGLES
5 6 2 Car Car Car 119.553
6 2 1 Car Car Car 119.655
9 8 7 C3 O3 C2 108.324
8 7 1 O3 C2 Car 107.461
7 8 9 C2 O3 C3 108.324
8 9 2 O3 C3 Car 107.954
2 6 5 Car Car Car 119.553
6 5 4 Car Car Car 120.466
TORSION ANGLES
6 2 1 3 0.026
6 2 1 7 179.974
9 2 1 3 179.974
9 2 1 7 0.026
4 3 1 2 0.026
4 3 1 7 179.974
16 3 1 2 179.974
16 3 1 7 0.026
5 4 3 1 0.026
5 4 3 16 179.974
10 4 3 1 179.974
10 4 3 16 0.026
17 5 4 3 179.974
17 5 4 10 0.026
6 5 4 3 0.026
6 5 4 10 179.974
21 6 2 1 179.974
21 6 2 9 0.026
5 6 2 1 0.026
5 6 2 9 179.974
8 7 1 2 0.026
8 7 1 3 179.974
13 7 1 2 179.974
13 7 1 3 0.026
9 8 7 1 0.026
9 8 7 13 179.974
8 9 2 1 0.026
8 9 2 6 179.974
11 10 4 3 179.974
11 10 4 5 0.026
14 11 10 4 179.974
15 12 18 19 0.026
20 12 18 19 179.974
19 14 11 10 179.974
22 14 11 10 0.026
23 17 5 4 179.974
23 17 5 6 0.026
12 18 19 14 179.974
18 19 14 11 179.974
18 19 14 22 0.026
7 8 9 2 0.026
2 6 5 4 0.026
2 6 5 17 179.974
21 6 5 4 179.974
21 6 5 17 0.026
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