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Hederagenin |
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ID: B192339 CAS:465-99-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:[C@]12(C(=CC[C@H]3[C@]1(CCC1[C@@]3(CC[C@@H]([C@]1(CO)C)O)C)C)[C@@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C FORMULA: C30H48O4
MASS: 472.6997
EXACT MASS: 472.3552600
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 0.5938 1.0357 0.0000
C 4 1.5829 1.7960 1.0417 0.0000
C 5 1.2057 1.0458 1.7995 2.7514 0.0000
C 6 1.0419 0.6047 1.5863 2.4006 0.6010 0.0000
C 7 1.0375 1.1985 0.6047 0.5975 2.1680 1.8032
C 8 1.7960 2.1600 1.2021 0.6000 3.0017 2.7501
C 9 2.3970 2.7469 1.8032 1.0398 3.6027 3.3422
C 10 1.0357 0.5938 1.2000 1.5891 1.5869 1.0375
C 11 1.5910 1.5910 2.1600 3.1739 0.5975 1.1985
C 12 0.6047 1.0419 1.0375 2.0792 1.0398 1.2000
C 13 1.0357 1.5851 0.6000 1.2021 2.1629 2.0776
C 14 1.1985 1.0375 1.0419 1.0378 2.0833 1.5910
C 15 1.0458 1.2057 1.5869 2.6173 0.6000 1.0398
C 16 2.0750 2.1600 1.5910 0.6010 3.1780 2.7514
C 17 1.5863 2.0776 1.0419 1.0378 2.7532 2.6175
C 18 1.8032 1.5910 2.3970 3.3397 0.5975 1.0375
C 19 1.5892 1.0419 2.0776 2.7501 1.0398 0.6000
C 20 2.7435 2.9945 2.1640 1.1985 3.9346 3.5991
C 21 2.0818 1.5918 2.6150 3.3422 1.2000 1.0398
O 22 1.5910 1.8032 2.0750 3.1167 1.0378 1.5863
C 23 2.6090 2.7435 2.0792 1.0375 3.7472 3.3397
C 24 2.1660 1.8032 2.7469 3.5991 1.0378 1.1985
C 25 2.4722 2.9218 1.9007 1.4379 3.6528 3.4869
C 26 0.6000 1.2000 0.5938 1.5829 1.5918 1.5892
O 27 2.1680 2.0833 2.7474 3.7472 1.0375 1.5869
C 28 0.5938 0.5938 0.6000 1.2021 1.5869 1.1985
C 29 1.5829 1.5829 1.2021 0.6000 2.6173 2.1640
C 30 2.9329 3.3207 2.3426 1.6408 4.1338 3.9088
O 31 3.3358 3.5955 2.7514 1.7995 4.5312 4.2002
O 32 2.0837 2.6013 1.5677 1.4705 3.2122 3.1239
C 33 2.4338 1.8717 2.9035 3.4838 1.7427 1.4338
C 34 2.6792 2.1813 3.2094 3.9060 1.7427 1.6373
H 35 0.6047 0.6047 1.1985 2.1640 0.6010 0.6000
H 36 1.1985 1.5863 0.6047 0.5975 2.4042 2.1660
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0378 0.0000
C 9 1.5863 0.6010 0.0000
C 10 1.0419 2.0797 2.6175 0.0000
C 11 2.6173 3.3397 3.9346 2.1600 0.0000
C 12 1.5910 2.1640 2.7514 1.5863 1.1985 0.0000
C 13 1.0419 1.0417 1.5910 1.8000 2.3970 1.1985
C 14 0.6000 1.5865 2.0776 0.6047 2.6173 1.8032
C 15 2.0833 2.7514 3.3436 1.7995 0.5975 0.6010
C 16 1.0375 1.0398 1.2000 1.8032 3.6499 2.6173
C 17 1.2000 0.5975 1.0375 2.1646 3.0017 1.8032
C 18 2.7514 3.5991 4.2002 2.0750 0.6000 1.5863
C 19 2.1660 3.1754 3.7483 1.1985 1.5863 1.8000
C 20 1.7960 1.0375 0.5975 2.7501 4.3240 3.1739
C 21 2.7532 3.7483 4.3289 1.7995 1.5865 2.1636
O 22 2.6173 3.1739 3.7472 2.3970 0.6000 1.0375
C 23 1.5829 1.1985 1.0378 2.4006 4.1973 3.1167
C 24 3.0017 3.9337 4.5301 2.1600 1.2000 2.0776
C 25 1.8722 0.8500 0.6010 2.9090 3.9016 2.7035
C 26 1.1985 1.5829 2.1600 1.5851 1.8032 0.6047
O 27 3.1780 3.9346 4.5312 2.6131 0.6010 1.7995
C 28 0.6047 1.5891 2.1660 0.6000 2.0750 1.1985
C 29 0.5975 1.2000 1.5878 1.2021 3.1167 2.1640
C 30 2.1795 1.1608 0.6010 3.2152 4.4258 3.2293
O 31 2.3970 1.5869 1.0375 3.3422 4.9097 3.7472
O 32 1.7263 0.9042 1.0398 2.7032 3.4026 2.2156
C 33 2.9236 3.9544 4.5082 1.8948 2.1758 2.6260
C 34 3.3237 4.3310 4.9060 2.3367 2.0283 2.7424
H 35 1.5910 2.4006 3.0017 1.1985 1.0375 0.6000
H 36 0.6000 0.5975 1.1985 1.5892 2.7514 1.5910
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.5892 0.0000
C 15 1.7995 2.1680 0.0000
C 16 1.8032 1.1985 3.1208 0.0000
C 17 0.6047 1.8000 2.4042 1.5863 0.0000
C 18 2.7469 2.6173 1.0378 3.7472 3.3422 0.0000
C 19 2.6147 1.8032 1.5878 3.0017 3.1195 1.1985
C 20 2.0792 2.1600 3.7472 1.0378 1.5829 4.5274
C 21 3.1174 2.4042 1.8000 3.6027 3.6524 1.0378
O 22 2.1600 2.7514 0.5975 3.6499 2.7514 1.2000
C 23 2.1640 1.7960 3.6499 0.5975 1.7960 4.3240
C 24 3.1726 2.7514 1.5865 3.9346 3.7483 0.6000
C 25 1.5059 2.4352 3.3042 1.7468 0.9029 4.2435
C 26 0.5938 1.5863 1.2057 2.1600 1.1985 2.1660
O 27 2.9980 3.1208 1.1985 4.2014 3.6027 0.6010
C 28 1.2000 0.6047 1.5869 1.5910 1.5892 2.1600
C 29 1.5891 0.5975 2.6173 0.6010 1.5865 3.1739
C 30 2.0353 2.6786 3.8292 1.7468 1.4353 4.7300
O 31 2.6173 2.7469 4.3280 1.5863 2.0750 5.1250
O 32 1.0548 2.3249 2.8095 1.9419 0.5386 3.7898
C 33 3.4541 2.4753 2.3360 3.6502 3.9430 1.6352
C 34 3.7149 2.9372 2.3360 4.1315 4.2482 1.4332
H 35 1.5863 1.5910 0.6010 2.6173 2.1660 1.1985
H 36 0.6047 1.2000 2.1680 1.1985 0.6000 3.0017
C 19 C 20 C 21 O 22 C 23 C 24
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C 19 0.0000
C 20 3.9337 0.0000
C 21 0.6010 4.5301 0.0000
O 22 2.0776 4.1973 2.1626 0.0000
C 23 3.5991 0.6000 4.2002 4.1542 0.0000
C 24 1.0375 4.7976 0.5975 1.8000 4.5274 0.0000
C 25 3.9577 1.1579 4.5114 3.6273 1.6388 4.6382
C 26 2.1646 2.6090 2.6180 1.5910 2.6090 2.6175
O 27 1.7995 4.9097 1.5863 1.0398 4.7608 1.0398
C 28 1.5863 2.4006 2.1629 2.1600 2.1640 2.3970
C 29 2.4006 1.5863 3.0017 3.1739 1.1985 3.3397
C 30 4.3340 0.8489 4.9090 4.1860 1.4372 5.0870
O 31 4.5301 0.6010 5.1275 4.7608 1.0398 5.3987
O 32 3.6419 1.6373 4.1627 3.0842 2.0064 4.2270
C 33 0.8460 4.6353 0.5975 2.7412 4.2410 1.1550
C 34 1.1579 5.0844 0.5975 2.6257 4.7277 0.8450
H 35 1.2000 3.3397 1.5878 1.1985 3.1739 1.5863
H 36 2.6175 1.5829 3.1781 2.6173 1.5829 3.3422
C 25 C 26 O 27 C 28 C 29 C 30
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C 25 0.0000
C 26 2.0992 0.0000
O 27 4.5025 2.4042 0.0000
C 28 2.3828 1.0357 2.6131 0.0000
C 29 2.0328 1.7960 3.6499 1.0417 0.0000
C 30 0.6000 2.6262 5.0262 2.7482 2.1811 0.0000
O 31 1.4353 3.1698 5.4988 3.0017 2.1629 0.9029
O 32 0.6000 1.6238 4.0003 2.1266 2.0561 1.2000
C 33 4.7598 3.0105 2.1762 2.3771 3.0589 5.1030
C 34 5.1030 3.2122 1.8684 2.7423 3.5323 5.4905
H 35 3.0616 1.0419 1.5869 1.0375 2.0792 3.5346
H 36 1.3417 1.0375 3.3436 1.0419 1.0378 1.7450
O 31 O 32 C 33 C 34 H 35 H 36
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O 31 0.0000
O 32 2.0063 0.0000
C 33 5.2205 4.4711 0.0000
C 34 5.6783 4.7598 0.6000 0.0000
H 35 3.9346 2.6408 2.0288 2.1773 0.0000
H 36 2.1600 1.1292 3.4187 3.7666 1.8032 0.0000
ATOMIC CHARGES
C 1 0.0143172653
C 2 -0.0528539419
C 3 0.0000739291
C 4 -0.0028221029
C 5 0.0935513222
C 6 0.0056193341
C 7 -0.0147345671
C 8 0.0045599034
C 9 0.0587340024
C 10 -0.0352391051
C 11 0.3637937506
C 12 0.0042459018
C 13 0.0000149167
C 14 0.0214298213
C 15 0.0110156821
C 16 0.0023253322
C 17 0.0001525441
C 18 0.0107026719
C 19 0.0002958186
C 20 0.1543084844
C 21 0.0000270146
O 22 -0.2456831072
C 23 0.0329563906
C 24 0.0005463458
C 25 0.1843909784
C 26 0.0040132157
O 27 -0.2456831072
C 28 0.0000134819
C 29 -0.0002865285
C 30 0.0051523985
O 31 -0.2230652972
O 32 -0.2203401516
C 33 0.0000006100
C 34 0.0000006100
H 35 0.0362928469
H 36 0.0321733361
BOND ANGLES
28 3 1 C3 C3 C3 59.657
3 1 26 C3 C3 C3 59.657
29 4 7 C3 C3 C3 59.860
4 7 3 C3 C3 C3 120.115
4 7 36 C3 C3 HC 59.860
4 7 14 C3 C3 C3 120.140
11 5 6 Cac C3 C3 179.804
5 6 2 C3 C3 C2 120.312
5 6 35 C3 C3 HC 60.056
15 5 6 C3 C3 C3 119.944
5 6 2 C3 C3 C2 120.312
5 6 35 C3 C3 HC 60.056
35 6 2 HC C3 C2 60.255
6 2 1 C3 C2 C3 119.745
36 7 3 HC C3 C3 60.255
7 3 1 C3 C3 C3 119.912
7 3 28 C3 C3 C3 60.255
14 7 3 C3 C3 C3 119.745
7 3 1 C3 C3 C3 119.912
7 3 28 C3 C3 C3 60.255
25 9 8 C3 C3 C3 90.000
9 8 4 C3 C3 C3 119.944
30 9 8 C3 C3 C3 149.887
9 8 4 C3 C3 C3 119.944
6 5 11 C3 C3 Cac 179.804
15 5 11 C3 C3 Cac 59.860
8 17 13 C3 C3 C3 120.115
17 13 3 C3 C3 C3 119.745
31 20 9 O3 C3 C3 119.917
20 9 8 C3 C3 C3 119.917
20 9 25 C3 C3 C3 150.083
20 9 30 C3 C3 C3 90.196
24 21 19 C3 C3 C3 119.917
21 19 6 C3 C3 C3 119.944
20 23 16 C3 C3 C3 120.140
23 16 4 C3 C3 C3 119.917
8 9 25 C3 C3 C3 90.000
30 9 25 C3 C3 C3 59.887
1 3 28 C3 C3 C3 59.657
7 4 29 C3 C3 C3 59.860
8 9 30 C3 C3 C3 149.887
25 9 30 C3 C3 C3 59.887
9 20 31 C3 C3 O3 119.917
2 6 35 C2 C3 HC 60.255
3 7 36 C3 C3 HC 60.255
14 7 36 C3 C3 HC 179.974
6 5 15 C3 C3 C3 119.944
5 15 12 C3 C3 C3 119.944
11 5 15 Cac C3 C3 59.860
5 15 12 C3 C3 C3 119.944
3 7 14 C3 C3 C3 119.745
7 14 10 C3 C3 C2 119.745
36 7 14 HC C3 C3 179.974
7 14 10 C3 C3 C2 119.745
13 17 8 C3 C3 C3 120.115
17 8 4 C3 C3 C3 120.140
19 21 24 C3 C3 C3 119.917
21 24 18 C3 C3 C3 120.140
16 23 20 C3 C3 C3 120.140
23 20 9 C3 C3 C3 120.140
23 20 31 C3 C3 O3 119.944
TORSION ANGLES
6 2 1 3 179.974
6 2 1 12 0.026
6 2 1 26 180.000
10 2 1 3 0.026
10 2 1 12 179.974
10 2 1 26 180.000
7 3 1 2 0.026
7 3 1 12 179.974
7 3 1 26 179.974
13 3 1 2 179.974
13 3 1 12 0.026
13 3 1 26 0.026
28 3 1 2 0.026
28 3 1 12 179.974
28 3 1 26 179.974
8 4 7 3 0.026
8 4 7 36 0.026
8 4 7 14 179.974
16 4 7 3 179.974
16 4 7 36 179.974
16 4 7 14 0.026
29 4 7 3 179.974
29 4 7 36 179.974
29 4 7 14 0.026
11 5 6 2 0.026
11 5 6 19 179.974
11 5 6 35 0.026
18 5 6 2 179.974
18 5 6 19 0.026
18 5 6 35 179.974
15 5 6 2 0.026
15 5 6 19 179.974
15 5 6 35 0.026
5 6 2 1 0.026
5 6 2 10 179.974
19 6 2 1 179.974
19 6 2 10 0.026
35 6 2 1 0.026
35 6 2 10 179.974
4 7 3 1 179.974
4 7 3 13 0.026
4 7 3 28 179.974
36 7 3 1 179.974
36 7 3 13 0.026
36 7 3 28 179.974
14 7 3 1 0.026
14 7 3 13 179.974
14 7 3 28 0.026
9 8 4 7 179.974
9 8 4 16 0.026
9 8 4 29 180.000
17 8 4 7 0.026
17 8 4 16 179.974
17 8 4 29 180.000
20 9 8 4 0.026
20 9 8 17 179.974
25 9 8 4 179.974
25 9 8 17 0.026
30 9 8 4 179.974
30 9 8 17 0.026
14 10 2 1 0.026
14 10 2 6 179.974
6 5 11 22 0.026
6 5 11 27 179.974
18 5 11 22 179.974
18 5 11 27 0.026
15 5 11 22 0.026
15 5 11 27 179.974
15 12 1 2 0.026
15 12 1 3 179.974
15 12 1 26 179.974
17 13 3 1 179.974
17 13 3 7 0.026
17 13 3 28 180.000
7 14 10 2 0.026
5 15 12 1 0.026
23 16 4 7 179.974
23 16 4 8 0.026
23 16 4 29 179.974
8 17 13 3 0.026
24 18 5 6 0.026
24 18 5 11 179.974
24 18 5 15 179.974
21 19 6 5 0.026
21 19 6 2 179.974
21 19 6 35 180.000
31 20 9 8 179.974
31 20 9 25 0.026
31 20 9 30 0.026
23 20 9 8 0.026
23 20 9 25 179.974
23 20 9 30 179.974
33 21 19 6 179.974
34 21 19 6 179.974
24 21 19 6 0.026
20 23 16 4 0.026
21 24 18 5 0.026
8 9 25 32 0.026
20 9 25 32 179.974
30 9 25 32 179.974
6 5 15 12 0.026
11 5 15 12 179.974
18 5 15 12 179.974
4 7 14 10 179.974
3 7 14 10 0.026
36 7 14 10 180.000
13 17 8 4 0.026
13 17 8 9 179.974
19 21 24 18 0.026
33 21 24 18 179.974
34 21 24 18 179.974
16 23 20 9 0.026
16 23 20 31 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: clockwise
C 4 is chiral: counterclockwise
C 5 is chiral: clockwise
C 6 is chiral: counterclockwise
C 7 is chiral: clockwise
C 8 is chiral: counterclockwise
C 9 is chiral: clockwise
C 20 is chiral: counterclockwise
C 21 is chiral: counterclockwise
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