439207
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92
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1
1
1
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1
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1
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1
1
1
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1
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1
27
2
29
28
57
2
1
28
1
27
34
58
1
1
29
8
27
30
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1
1
30
9
31
29
60
2
1
31
1
30
3
61
2
1
32
6
35
39
62
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1
33
3
41
42
63
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35
12
32
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66
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1
36
13
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2
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37
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5
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1
38
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7
40
69
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1
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1
40
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11
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47
18
51
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1
48
19
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1
1
49
20
50
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80
2
1
50
21
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81
1
1
51
10
47
22
82
2
1
52
11
50
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83
1
1
1
5
255
1
2
3
4
5
6
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108
7.7331
6.8671
6.8671
9.4651
11.1972
12.9292
5.135
5.135
5.135
9.4651
13.7953
11.1972
9.4651
6.8671
6.8671
5.135
3.403
8.5991
14.6613
16.3933
16.3933
10.3312
12.9292
9.4651
2.5369
15.5273
6.8671
7.7331
6.001
6.001
6.8671
12.0632
7.7331
8.5991
11.1972
10.3312
10.3312
6.001
12.0632
6.001
7.7331
8.5991
5.135
4.269
13.7953
4.269
8.5991
14.6613
15.5273
15.5273
9.4651
14.6613
12.9292
8.5991
3.403
14.6613
6.3301
8.27
5.4641
5.4641
6.3301
12.6002
7.7331
8.9976
8.2006
10.6603
9.7942
9.7942
6.538
12.0632
6.538
7.7331
9.136
5.672
4.269
13.7953
4.269
8.0622
14.1244
15.5273
15.5273
9.4651
14.1244
13.5398
13.1413
4.5981
5.135
8.3871
7.9885
3.0044
3.8015
11.7341
9.4651
14.0507
14.4492
6.8671
6.8671
5.672
3.403
9.136
15.1982
16.9303
16.3933
10.8681
13.4662
10.0021
2
15.5273
-0.5
2
-2
0.5
0.5
2.5
2
1
-1
-2.5
1
3.5
2.5
4
-4
5
4
-5
3.5
2.5
0.5
-4
-0.5
-0.5
2.5
-1
1
0.5
0.5
-0.5
-1
2
-2.5
1
2.5
2
1
2.5
1
3.5
-3.5
-2
4
3.5
2
2.5
-4
2.5
2
1
-3.5
0.5
0.5
-1
2
-0.5
1.31
0.19
0.19
-0.19
-1.31
1.69
-1.88
1.475
1.475
2.81
1.69
1.31
2.81
0.38
3.19
-4.12
-1.69
4.31
4.12
2.62
1.88
-4.31
2.81
2.62
0.38
-4.12
0.19
0.3923
1.0826
0.69
-1.62
-0.4174
-1.1077
1.525
1.525
3.81
3.12
-0.3923
-1.0826
4.62
-4.62
5.31
4.62
-5.31
3.81
2.19
-0.12
-3.69
-0.81
-0.81
2.19
-1.62
6
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6
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5
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52
2
34
8
9
3
6
3
12
13
4
2
53
14
15
54
16
17
6
55
18
19
20
21
22
56
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1210
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
26
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
17
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F0783E00000000000000000000000000000000000000244891224000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WMGFVAGNIYUEEP-WUYNJSITSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-10.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
828.274682
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C30H52O26
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
828.71828
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)O)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
427
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
828.274682
56
25
25
0
0
0
0
0
1
1