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Faropenem sodium hemipentahydrate |
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ID: API-28662 CAS:106560-14-9 Supplier:APIchem SMILES:S1[C@H]2N(C(=O)[C@@H]2[C@H](O)C)C(=C1[C@@H]1OCCC1)C(=O)O ChemMol.com FORMULA: C12H15NO5S
MASS: 285.3162
EXACT MASS: 285.0670936
INTERATOMIC DISTANCES
S 1 O 2 O 3 O 4 O 5 O 6
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S 1 0.0000
O 2 2.1755 0.0000
O 3 3.6345 5.8089 0.0000
O 4 3.3451 5.2457 2.3742 0.0000
O 5 3.3317 4.1714 4.7610 2.6415 0.0000
O 6 3.0608 2.9156 5.7220 4.0236 1.7321 0.0000
N 7 1.6180 3.3896 3.0503 1.8562 2.0885 2.6767
C 8 1.0000 3.1418 2.7189 2.4230 3.0608 3.3318
C 9 1.9830 4.1461 1.7321 1.8561 3.4061 4.0806
C 10 2.3588 4.3384 2.2199 0.9999 2.5600 3.5612
C 11 0.9999 1.7820 4.3261 3.4714 2.6767 2.0886
C 12 2.6954 4.8573 1.0000 2.4254 4.3726 5.0731
C 13 1.6180 2.7112 4.0377 2.6954 1.7321 1.7320
C 14 1.7819 1.0000 5.3060 4.4222 3.1718 1.9908
C 15 2.7112 1.6180 6.0693 4.8573 3.0496 1.4603
C 16 3.3896 1.6180 6.9131 5.8353 4.0213 2.3535
C 17 3.1418 1.0000 6.7735 6.0395 4.6018 3.0781
C 18 2.7667 4.7800 1.7321 3.4008 5.1081 5.5512
C 19 2.5876 3.1755 4.7858 3.0240 1.0000 1.0000
H 20 1.2055 3.3009 2.5778 3.0033 3.9103 4.0689
H 21 2.8162 4.9606 1.1783 1.3947 3.5896 4.5684
H 22 2.8334 5.0060 0.8743 1.8340 3.9751 4.8571
H 23 1.2029 0.9751 4.8374 4.3397 3.6153 2.7266
H 24 2.5303 2.0014 5.6638 4.3046 2.4313 0.9189
H 25 3.2658 2.1989 6.4922 5.0953 3.0074 1.2854
H 26 3.7772 2.1990 7.1892 5.9215 3.8761 2.1487
H 27 3.9446 2.0014 7.5048 6.4552 4.5951 2.8952
H 28 3.7618 1.6116 7.3931 6.6167 5.0470 3.4362
H 29 3.2691 1.1202 6.8886 6.3585 5.1091 3.6506
H 30 2.1722 4.1603 2.1114 3.3415 4.7451 5.0439
H 31 2.9833 4.8363 2.2900 4.0116 5.6053 5.9135
H 32 3.3705 5.3998 1.5200 3.5685 5.5171 6.0795
H 33 4.1110 6.2720 0.6200 2.9618 5.3808 6.3245
H 34 3.9055 4.5519 5.3277 3.1252 0.6200 1.8397
N 7 C 8 C 9 C 10 C 11 C 12
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N 7 0.0000
C 8 1.0000 0.0000
C 9 1.4230 1.0083 0.0000
C 10 1.0083 1.4231 1.0083 0.0000
C 11 1.6180 1.6180 2.5965 2.5965 0.0000
C 12 2.4230 1.8562 1.0000 1.8562 3.4714 0.0000
C 13 1.0000 1.6180 2.3587 1.9830 0.9999 3.3451
C 14 2.5876 2.5876 3.5827 3.5828 1.0000 4.4222
C 15 3.1418 3.3896 4.3384 4.1461 1.7820 5.2457
C 16 4.0777 4.1985 5.1842 5.0860 2.5877 6.0395
C 17 4.1985 4.0777 5.0860 5.1842 2.5877 5.8353
C 18 3.0469 2.2198 1.7321 2.7189 3.7008 1.0000
C 19 1.7821 2.5876 3.2050 2.5929 1.7820 4.2050
H 20 1.8445 0.8500 1.2114 2.0419 2.1411 1.5877
H 21 1.9184 1.8223 0.8499 1.0416 3.3375 1.0361
H 22 2.1816 1.8791 0.8743 1.4153 3.4692 0.6200
H 23 2.4931 2.1682 3.1713 3.4036 0.9750 3.8935
H 24 2.6627 3.0541 3.9472 3.6501 1.5351 4.8947
H 25 3.4904 3.8644 4.7728 4.4728 2.2972 5.7126
H 26 4.2501 4.5029 5.4579 5.2496 2.8882 6.3585
H 27 4.6947 4.7865 5.7794 5.7030 3.1854 6.6167
H 28 4.7865 4.6947 5.7030 5.7795 3.1854 6.4552
H 29 4.5029 4.2501 5.2496 5.4579 2.8881 5.9215
H 30 2.6576 1.7406 1.5201 2.5253 3.1296 1.1766
H 31 3.5219 2.6174 2.2901 3.2930 3.9648 1.6200
H 32 3.5034 2.7558 2.1115 3.0294 4.2856 1.1766
H 33 3.6487 3.2439 2.2901 2.8387 4.8612 1.4158
H 34 2.7084 3.6771 4.0181 3.1478 3.1840 4.9770
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.7819 0.0000
C 15 2.1755 1.0000 0.0000
C 16 3.1418 1.6181 1.0000 0.0000
C 17 3.3896 1.6181 1.6180 1.0000 0.0000
C 18 3.8344 4.5475 5.4678 6.1451 5.7798 0.0000
C 19 1.0000 2.1756 2.0949 3.0865 3.6121 4.7824
H 20 2.4060 2.9874 3.9027 4.5935 4.2920 1.5652
H 21 2.9176 4.3364 5.0188 5.9108 5.8803 2.0273
H 22 3.1648 4.4569 5.2007 6.0567 5.9544 1.6200
H 23 1.9742 0.8500 1.8443 2.2991 1.9419 3.8758
H 24 1.6677 1.1202 0.6200 1.6116 2.1989 5.2168
H 25 2.4929 1.6116 0.6200 1.1202 2.0014 5.9979
H 26 3.2691 2.0015 1.1202 0.6200 1.6117 6.5438
H 27 3.7618 2.1990 1.6116 0.6200 1.1202 6.6798
H 28 3.9446 2.1990 2.0014 1.1202 0.6200 6.3897
H 29 3.7772 2.0014 2.1989 1.6116 0.6199 5.7603
H 30 3.3531 3.9473 4.8819 5.5371 5.1601 0.6200
H 31 4.2291 4.7307 5.6899 6.2899 5.8318 0.6200
H 32 4.3511 5.1524 6.0605 6.7553 6.3996 0.6201
H 33 4.6277 5.8262 6.6221 7.4410 7.2511 1.8397
H 34 2.2901 3.5568 3.2728 4.1930 4.8752 5.7255
C 19 H 20 H 21 H 22 H 23 H 24
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C 19 0.0000
H 20 3.3978 0.0000
H 21 3.6180 2.0273 0.0000
H 22 3.9332 1.8892 0.4421 0.0000
H 23 2.6710 2.3573 3.9888 4.0310 0.0000
H 24 1.4761 3.6674 4.5719 4.7899 1.9265 0.0000
H 25 2.1533 4.4377 5.4014 5.6185 2.4599 0.8297
H 26 3.0181 4.9801 6.1368 6.3209 2.7733 1.6169
H 27 3.6809 5.1417 6.5173 6.6532 2.8073 2.2129
H 28 4.0759 4.9097 6.4932 6.5723 2.5617 2.6163
H 29 4.1108 4.3442 6.0716 6.1021 2.0832 2.7508
H 30 4.3283 0.9904 2.0629 1.7345 3.2604 4.6577
H 31 5.2050 1.8467 2.6451 2.2399 3.9926 5.4990
H 32 5.2704 2.1652 2.1754 1.7346 4.4925 5.7884
H 33 5.3966 2.9871 1.7973 1.4674 5.3093 6.2368
H 34 1.4158 4.5259 4.1651 4.5616 4.0868 2.6762
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8704 0.0000
H 27 1.6169 0.8298 0.0000
H 28 2.2380 1.6170 0.8704 0.0000
H 29 2.6162 2.2129 1.6169 0.8297 0.0000
H 30 5.4246 5.9471 6.0664 5.7698 5.1424 0.0000
H 31 6.2490 6.7310 6.7930 6.4273 5.7461 0.8768
H 32 6.5797 7.1445 7.2945 7.0097 6.3787 1.2400
H 33 7.0628 7.7399 8.0238 7.8710 7.3302 2.3470
H 34 3.1130 3.9586 4.7292 5.2678 5.4184 5.3652
H 31 H 32 H 33 H 34
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H 31 0.0000
H 32 0.8768 0.0000
H 33 2.2901 1.4244 0.0000
H 34 6.2251 6.1276 5.9461 0.0000
ATOMIC CHARGES
S 1 -0.1010454166
O 2 -0.3713959910
O 3 -0.3912156284
O 4 -0.2747242608
O 5 -0.4762322250
O 6 -0.2436669349
N 7 -0.2506724971
C 8 0.0949425790
C 9 0.0901058085
C 10 0.2291040721
C 11 0.0442102608
C 12 0.0660676165
C 13 0.1339367109
C 14 0.0914810592
C 15 -0.0198027464
C 16 -0.0267637769
C 17 0.0485624017
C 18 -0.0381342676
C 19 0.3522274681
H 20 0.0631504315
H 21 0.0446849008
H 22 0.0598726921
H 23 0.0651820165
H 24 0.0294319902
H 25 0.0294319902
H 26 0.0288221737
H 27 0.0288221737
H 28 0.0559914541
H 29 0.0559914541
H 30 0.0254637501
H 31 0.0254637501
H 32 0.0254637501
H 33 0.2097933943
H 34 0.2954498465
BOND ANGLES
11 1 8 C2 S3 C3 107.998
1 8 9 S3 C3 C3 161.769
1 8 20 S3 C3 HC 80.888
8 1 11 C3 S3 C2 107.998
1 11 13 S3 C2 C2 108.007
1 11 14 S3 C2 C3 125.997
17 2 14 C3 O3 C3 108.003
2 14 15 O3 C3 C3 107.997
2 14 23 O3 C3 HC 63.003
14 2 17 C3 O3 C3 108.003
2 17 28 O3 C3 HC 168.001
2 17 29 O3 C3 HC 84.002
18 12 3 C3 C3 O3 119.997
12 3 33 C3 O3 HO 120.003
22 12 3 HC C3 O3 60.001
12 3 33 C3 O3 HO 120.003
34 5 19 HO O3 C2 119.996
19 5 34 C2 O3 HO 119.996
10 7 8 C2 Nam C3 90.239
7 8 9 Nam C3 C3 90.233
7 8 20 Nam C3 HC 171.114
13 7 8 C2 Nam C3 107.998
7 8 9 Nam C3 C3 90.233
7 8 20 Nam C3 HC 171.114
8 7 10 C3 Nam C2 90.239
13 7 10 C2 Nam C2 161.763
8 7 13 C3 Nam C2 107.998
7 13 19 Nam C2 C2 125.997
10 7 13 C2 Nam C2 161.763
7 13 19 Nam C2 C2 125.997
20 8 9 HC C3 C3 80.881
8 9 10 C3 C3 C2 89.767
8 9 12 C3 C3 C3 135.111
8 9 21 C3 C3 HC 157.330
9 8 20 C3 C3 HC 80.881
12 9 10 C3 C3 C2 135.122
21 9 10 HC C3 C2 67.563
10 9 12 C2 C3 C3 135.122
9 12 3 C3 C3 O3 119.999
9 12 18 C3 C3 C3 120.004
9 12 22 C3 C3 HC 59.997
21 9 12 HC C3 C3 67.559
9 12 3 C3 C3 O3 119.999
9 12 18 C3 C3 C3 120.004
9 12 22 C3 C3 HC 59.997
10 9 21 C2 C3 HC 67.563
12 9 21 C3 C3 HC 67.559
14 11 13 C3 C2 C2 125.997
11 13 19 C2 C2 C2 126.005
13 11 14 C2 C2 C3 125.997
11 14 15 C2 C3 C3 126.001
11 14 23 C2 C3 HC 62.998
3 12 18 O3 C3 C3 119.997
12 18 30 C3 C3 HC 89.998
12 18 31 C3 C3 HC 179.974
12 18 32 C3 C3 HC 89.999
22 12 18 HC C3 C3 179.974
12 18 30 C3 C3 HC 89.998
12 18 31 C3 C3 HC 179.974
12 18 32 C3 C3 HC 89.999
3 12 22 O3 C3 HC 60.001
18 12 22 C3 C3 HC 179.974
23 14 15 HC C3 C3 171.001
14 15 16 C3 C3 C3 108.003
14 15 24 C3 C3 HC 84.000
14 15 25 C3 C3 HC 168.001
15 14 23 C3 C3 HC 171.001
24 15 16 HC C3 C3 167.997
15 16 17 C3 C3 C3 107.998
15 16 26 C3 C3 HC 84.000
15 16 27 C3 C3 HC 168.001
25 15 16 HC C3 C3 83.996
15 16 17 C3 C3 C3 107.998
15 16 26 C3 C3 HC 84.000
15 16 27 C3 C3 HC 168.001
16 15 24 C3 C3 HC 167.997
25 15 24 HC C3 HC 84.000
16 15 25 C3 C3 HC 83.996
24 15 25 HC C3 HC 84.000
26 16 17 HC C3 C3 168.001
16 17 28 C3 C3 HC 84.001
16 17 29 C3 C3 HC 167.999
27 16 17 HC C3 C3 84.001
16 17 28 C3 C3 HC 84.001
16 17 29 C3 C3 HC 167.999
17 16 26 C3 C3 HC 168.001
27 16 26 HC C3 HC 84.001
17 16 27 C3 C3 HC 84.001
26 16 27 HC C3 HC 84.001
29 17 28 HC C3 HC 83.999
28 17 29 HC C3 HC 83.999
31 18 30 HC C3 HC 90.000
32 18 30 HC C3 HC 179.974
30 18 31 HC C3 HC 90.000
32 18 31 HC C3 HC 90.002
30 18 32 HC C3 HC 179.974
31 18 32 HC C3 HC 90.002
TORSION ANGLES
11 1 8 7 0.026
11 1 8 9 179.974
11 1 8 20 179.974
8 1 11 13 0.026
8 1 11 14 179.974
17 2 14 11 179.974
17 2 14 15 0.026
17 2 14 23 179.974
14 2 17 16 0.026
14 2 17 28 179.974
14 2 17 29 179.974
9 12 3 33 179.974
18 12 3 33 0.026
22 12 3 33 179.974
34 5 19 6 0.026
34 5 19 13 179.974
10 7 8 1 179.974
10 7 8 9 0.026
10 7 8 20 0.026
13 7 8 1 0.026
13 7 8 9 179.974
13 7 8 20 179.974
8 7 10 4 179.974
8 7 10 9 0.026
13 7 10 4 0.026
13 7 10 9 179.974
8 7 13 11 0.026
8 7 13 19 179.974
10 7 13 11 179.974
10 7 13 19 0.026
1 8 9 10 179.974
1 8 9 12 0.026
1 8 9 21 179.974
7 8 9 10 0.026
7 8 9 12 179.974
7 8 9 21 0.026
20 8 9 10 179.974
20 8 9 12 0.026
20 8 9 21 179.974
8 9 10 4 179.974
8 9 10 7 0.026
12 9 10 4 0.026
12 9 10 7 179.974
21 9 10 4 0.026
21 9 10 7 179.974
8 9 12 3 179.974
8 9 12 18 0.026
8 9 12 22 179.974
10 9 12 3 0.026
10 9 12 18 179.974
10 9 12 22 0.026
21 9 12 3 0.026
21 9 12 18 179.974
21 9 12 22 0.026
1 11 13 7 0.026
1 11 13 19 179.974
14 11 13 7 179.974
14 11 13 19 0.026
1 11 14 2 0.026
1 11 14 15 179.974
1 11 14 23 0.026
13 11 14 2 179.974
13 11 14 15 0.026
13 11 14 23 179.974
3 12 18 30 179.974
3 12 18 31 179.974
3 12 18 32 0.026
9 12 18 30 0.026
9 12 18 31 0.026
9 12 18 32 179.974
22 12 18 30 179.974
22 12 18 31 179.974
22 12 18 32 0.026
7 13 19 5 0.026
7 13 19 6 179.974
11 13 19 5 179.974
11 13 19 6 0.026
2 14 15 16 0.026
2 14 15 24 179.974
2 14 15 25 179.974
11 14 15 16 179.974
11 14 15 24 0.026
11 14 15 25 0.026
23 14 15 16 0.026
23 14 15 24 179.974
23 14 15 25 179.974
14 15 16 17 0.026
14 15 16 26 179.974
14 15 16 27 179.974
24 15 16 17 179.974
24 15 16 26 0.026
24 15 16 27 0.026
25 15 16 17 179.974
25 15 16 26 0.026
25 15 16 27 0.026
15 16 17 2 0.026
15 16 17 28 179.974
15 16 17 29 179.974
26 16 17 2 179.974
26 16 17 28 0.026
26 16 17 29 0.026
27 16 17 2 179.974
27 16 17 28 0.026
27 16 17 29 0.026
CHIRAL ATOMS
C 8 is chiral: clockwise
C 9 is chiral: counterclockwise
C 12 is chiral: clockwise
C 14 is chiral: clockwise
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