56836418
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7
-1
13
-1
18
-1
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120
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117
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20
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36
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1
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34
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37
26
75
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1
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106
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109
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110
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9
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111
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114
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116
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117
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255
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18.1049
8.0833
2
8.932
11.727
8.0718
17.615
16.1051
7.1961
5.4679
5.4756
5.4641
8.0795
6.3474
7.1884
5.4525
3.7243
2.8641
3.7359
13.4591
11.683
12.593
14.3251
11.675
13.4751
10.7396
12.5771
14.3251
15.219
16.1251
15.219
10.7562
16.1251
9.8
12.593
14.1019
9.8083
11.6907
14.6672
13.4591
15.1939
17.0689
16.1251
10.2429
11.2429
17.0689
16.995
15.6151
16.6151
8.0679
7.2
6.3359
7.2077
6.3397
6.3282
7.2115
6.3243
5.4564
4.5961
4.5923
3.732
13.13
11.6774
13.6932
14.0843
12.1798
12.9781
15.9485
14.8144
15.6127
11.1644
10.3663
16.3342
16.736
9.7988
13.6269
14.5004
14.5768
9.6038
9.1967
12.3107
11.6955
11.0708
14.0846
14.8793
15.2498
13.4591
14.9714
14.5857
17.2779
17.6797
9.7048
9.935
10.7811
10.7072
11.555
11.7787
17.6797
17.2779
16.6891
17.5343
17.3008
16.1484
15.2989
15.0818
8.0655
7.7357
5.8001
7.7458
6.3421
6.3306
4.9322
4.9375
6.3219
5.9921
4.5985
4.5899
7.186
4.9144
3.7219
5.6391
3.1587
-2.3178
-1.3446
2.2078
0.1588
4.7674
5.616
-2.3379
-1.3312
0.6688
-2.3312
2.1588
2.1654
-4.3379
-5.3312
-4.3245
-2.8212
-1.3245
0.2078
0.2009
0.7078
0.7078
-0.8407
-0.8337
-1.3904
-1.3615
1.7078
2.2424
1.7286
0.1731
0.765
0.6869
-0.8479
1.7078
-0.5583
0.2371
1.2009
-0.2319
2.2078
3.3271
2.2638
3.884
-2.2584
-2.2545
3.3488
1.2353
4.7442
4.7558
-0.8412
-1.3379
-0.8346
0.6621
0.1654
-2.8345
1.6621
-3.8345
-4.3312
-2.8279
-3.8279
-2.3245
1.0178
-1.4607
-1.4141
-0.7182
-1.8375
-1.8344
2.6787
-0.2967
-0.3059
1.2317
1.247
0.1033
0.793
-1.4679
-0.9568
-1.0332
-0.1598
0.8223
0.1357
1.1961
1.8209
1.2057
-0.444
-0.8145
-0.0198
2.8278
3.9058
3.2069
1.6801
2.3699
-1.9504
-2.7965
-2.5663
-2.5666
-2.7902
-1.9424
3.2427
3.9325
0.696
0.9294
1.7746
5.0604
5.2776
4.428
-1.4612
-1.65
-0.5225
0.97
0.7854
-2.2146
-1.0192
0.3608
-4.4545
-4.6433
-2.2079
-4.4478
-4.9579
-5.6391
-4.9445
5
5
3
6
3
5
5
5
6
6
6
5
5
6
6
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
35
39
27
68
47
4
48
4
9
10
56
11
9
15
16
61
17
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1710
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
5
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3E000060000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
tripotassium;(2S,3S,4S,5R,6S)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylato-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
tripotassium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14bS)-11-carboxylato-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-carboxylato-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H62O16.3K/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);;;/q;3*+1/p-3/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
ZXHXYXSTAYNRLQ-WFDDSYDNSA-K
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
936.271431
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H59K3O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
937.20316
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.[K+].[K+].[K+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[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-].[K+].[K+].[K+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
276
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
936.271431
61
19
17
2
0
0
0
0
4
5