56843880
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119
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115
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255
1
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127
0
10.0897
9.1531
11.9481
8.2929
17.8361
16.3262
7.4172
5.689
5.6968
5.6852
8.3006
6.5686
7.4095
5.6736
3.9454
3.0852
3.957
10.3447
13.6802
11.9041
12.8141
14.5462
11.8961
13.6962
10.9607
12.7982
14.5462
15.4401
16.3462
15.4401
10.9773
16.3462
10.0211
12.8141
14.323
10.0294
11.9119
14.8883
13.6802
15.4151
17.29
16.3462
10.464
11.464
17.29
17.2161
15.8362
16.8362
8.289
7.4211
6.557
7.4288
6.5608
6.5493
7.4326
6.5454
5.6775
4.8172
4.8134
3.9532
13.5503
11.8994
13.9143
14.3054
12.4009
13.1992
16.1696
15.0355
15.8338
11.3855
10.5874
16.5553
16.9571
10.0199
13.848
14.7215
14.7979
9.8249
9.4178
12.5318
11.9166
11.2919
14.3057
15.1004
15.4709
13.6802
15.1926
14.8068
17.4991
17.9009
10.9283
11.7761
11.9998
9.9259
10.1561
11.0022
17.9009
17.4991
16.9102
17.7554
17.5219
16.3695
15.52
15.3029
8.2866
7.9568
18.1399
6.0212
7.9669
6.5632
7.085
5.1533
5.1586
6.543
5.1394
4.8196
8.303
4.2777
7.4071
5.1355
3.943
2.5495
10.8816
9.8077
10.0347
10.6547
8.2041
0
6.844
10.3963
8.3473
12.9559
13.8046
5.8507
6.8574
8.8574
5.8574
10.3473
10.354
3.8507
2.8574
3.8641
5.3674
6.864
16.3811
8.3963
8.3895
8.8963
8.8963
7.3479
7.3548
6.7982
6.8271
9.8963
10.431
9.9172
8.3617
8.9536
8.8755
7.3407
9.8963
7.6303
8.4256
9.3895
7.9567
10.3963
11.5157
10.4524
12.0726
5.9302
5.9341
11.5374
9.4238
12.9328
12.9444
7.3473
6.8507
7.354
8.8507
8.354
5.354
9.8507
4.354
3.8574
5.3607
4.3607
5.864
9.3213
6.4979
6.7744
7.4703
6.3511
6.3542
10.8673
7.8919
7.8827
9.4202
9.4356
8.2918
8.9816
6.7207
7.2318
7.1554
8.0288
9.0109
8.3242
9.3847
10.0094
9.3942
7.7446
7.3741
8.1688
11.0163
12.0944
11.3955
9.8687
10.5585
5.622
5.3983
6.2462
6.2382
5.3921
5.6223
11.4313
12.1211
8.8845
9.118
9.9632
13.249
13.4661
12.6166
6.7274
6.5386
13.4964
7.6661
9.1586
8.974
5.042
7.1694
8.5494
3.734
3.5495
5.9807
10.9673
4.6728
3.2307
2.5495
3.2441
5.6794
16.6911
16.0711
16.918
15.8441
5
5
6
6
6
5
5
5
6
6
6
5
5
6
5
6
5
5
6
20
21
22
23
24
29
30
34
43
50
51
52
53
54
55
57
58
59
60
36
38
62
39
63
68
47
3
48
3
8
9
56
10
8
14
15
61
16
3
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07E3E200040000000000000000000000000000000003468C1820000000000C00000001A00100800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H62O16.K.H3N.Na/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;1H3;/q;+1;;+1/p+1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;/m0.../s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RTOCNTAVOSEEND-DWJAGBRCSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
902.391636
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H66KNNaO16+3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
903.058609
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+].[Na+].[K+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+].[Na+].[K+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
268
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
902.391636
61
19
19
0
0
0
0
0
4
5