59897258
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-1
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-1
15
-1
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31
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109
51
110
52
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115
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116
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117
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58
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33
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21
29
35
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55
111
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112
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58
113
114
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108
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111
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13
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112
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9
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58
113
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1
57
14
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55
114
2
1
1
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255
1
2
3
4
5
6
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117
8.0679
10.8629
7.2077
16.7509
15.241
6.332
4.6038
4.6116
4.6
7.2154
5.4834
6.3243
4.5884
2.8602
2
2.8718
12.595
10.8189
11.7289
13.461
10.8109
12.611
9.8755
11.713
13.461
14.3549
15.261
14.3549
9.8921
15.261
8.9359
11.7289
13.2378
8.9442
10.8267
13.8031
12.595
14.3299
16.2048
15.261
9.3788
10.3788
16.2048
16.1309
14.751
15.751
7.2038
6.3359
5.4718
6.3436
5.4756
5.4641
6.3474
5.4602
4.5923
3.732
3.7282
2.868
12.2659
10.8133
12.8291
13.2202
11.3157
12.114
14.887
13.9503
14.7486
10.3003
9.5022
15.4701
15.8719
8.4007
12.7628
13.6363
13.7127
8.7397
8.3326
11.4466
10.8314
10.2067
13.2205
14.0152
14.3857
12.595
14.1074
13.7216
16.4138
16.8156
9.8431
8.8407
9.0709
10.6909
10.9146
9.917
16.8156
16.4138
15.825
16.6702
16.4367
15.2843
14.4348
14.2177
7.2014
5.7978
5.4694
6.8817
4.9375
5.4665
4.0681
4.0734
5.4578
4.0542
3.7344
3.7258
6.3219
4.0503
2.8578
-1.333
2.2193
0.1703
4.7789
5.6276
-2.3263
-1.3196
0.6803
-2.3196
2.1703
2.177
-4.3263
-5.3196
-4.313
-2.8096
-1.313
0.2193
0.2125
0.7193
0.7193
-0.8291
-0.8222
-1.3788
-1.3499
1.7193
2.254
1.7401
0.1847
0.7766
0.6985
-0.8363
1.7193
-0.5467
0.2486
1.2124
-0.2203
2.2193
3.3387
2.2754
3.8956
-2.2468
-2.2429
3.3604
1.2468
4.7558
4.7674
-0.8297
-1.3263
-0.823
0.6737
0.177
-2.823
1.6736
-3.823
-4.3196
-2.8163
-3.8163
-2.313
1.0293
-1.4491
-1.4026
-0.7067
-1.8259
-1.8228
2.5722
-0.2851
-0.2944
1.2432
1.2586
0.1148
0.8046
-0.5232
-0.9452
-1.0217
-0.1482
0.8339
0.1472
1.2077
1.8324
1.2172
-0.4324
-0.8029
-0.0082
2.8393
3.9174
3.2185
1.6917
2.3815
-2.555
-1.9389
-2.7849
-2.7787
-1.9309
-2.5547
3.2543
3.9441
0.7075
0.941
1.7861
5.072
5.2891
4.4396
-1.4497
-1.6342
-1.443
0.9816
-0.1309
-2.203
-1.0076
0.3724
-4.443
-4.6276
-2.1963
-4.4363
-4.9463
-5.6276
-4.933
5
5
3
6
3
3
5
3
6
5
3
5
3
5
5
3
5
3
5
17
18
19
20
21
26
27
31
40
47
48
49
50
51
52
54
55
56
57
33
35
32
36
23
38
44
1
45
1
6
7
53
8
6
12
13
58
14
-3
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1710
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07C3E000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,6R)-6-[[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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
2.1.0
LexiChem
openeye.com
2012.05.21
(3R,4S,6R)-6-[(2R,4S,5R)-2-[[(6aR,6bS,8aS,11S,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
2012.05.21
InChI=1S/C42H62O16/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)/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
2012.05.21
LPLVUJXQOOQHMX-MDUWIPGKSA-K
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
819.380311
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C42H59O16-3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
819.90826
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
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
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6C([C@H]([C@H](C(O6)C(=O)[O-])O)O)O[C@H]7C([C@H]([C@H](C(O7)C(=O)[O-])O)O)O)C)(C)C(=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
276
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
819.380311
58
19
11
8
0
0
0
0
1
5