66895212
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
11
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
4
4
5
5
6
7
7
8
8
9
9
10
10
11
11
12
13
13
14
14
15
15
16
16
17
18
18
18
18
19
19
19
19
20
20
21
21
21
22
22
22
23
23
23
24
24
24
25
25
26
26
27
27
27
28
28
28
29
29
29
30
30
30
31
31
32
32
33
34
34
34
35
35
36
36
36
37
37
37
38
39
39
39
40
40
40
41
41
41
42
42
42
43
43
43
44
44
45
45
45
46
46
46
48
48
49
49
50
50
51
51
51
52
53
53
55
55
56
56
57
57
57
58
32
48
33
48
51
47
106
47
49
53
50
111
52
112
53
57
54
116
54
55
118
56
119
58
120
59
121
59
20
21
23
34
20
22
30
36
33
60
26
29
37
24
25
61
25
62
63
32
42
43
64
65
27
38
28
39
66
31
40
45
31
67
68
35
69
70
71
72
35
73
38
74
75
76
77
78
79
80
81
82
83
84
85
41
86
87
44
88
89
44
46
47
93
94
95
90
91
92
96
97
98
99
100
101
102
103
49
104
50
105
52
107
52
54
108
109
55
110
56
113
58
114
58
59
115
117
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
18
20
23
21
34
2
1
19
20
30
22
36
2
1
20
18
19
33
60
1
1
21
18
26
29
37
1
1
22
19
25
24
61
2
1
27
26
28
39
66
1
1
28
27
31
40
45
1
1
32
2
35
24
73
2
1
41
39
44
46
47
1
1
48
2
4
49
104
1
1
49
7
48
50
105
1
1
50
8
52
49
107
2
1
51
4
52
54
108
1
1
52
9
50
51
109
1
1
53
7
55
10
110
2
1
55
13
53
56
113
1
1
56
14
58
55
114
2
1
57
10
58
59
115
1
1
58
15
56
57
117
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
7.5402
6.6036
9.3987
5.7434
15.2866
13.7767
4.8678
3.1396
3.1473
3.1357
5.7511
4.0191
4.86
3.1242
1.396
0.5357
1.4075
11.1307
9.3547
10.2647
11.9967
9.3466
11.1468
8.4112
10.2487
11.9967
12.8907
13.7967
12.8907
8.4278
13.7967
7.4716
10.2647
11.7735
7.48
9.3624
12.3389
11.1307
12.8656
14.7405
13.7967
7.9146
8.9146
14.7405
14.6666
13.2868
14.2867
5.7396
4.8716
4.0075
4.8793
4.0114
3.9998
4.8832
3.996
3.128
2.2678
2.2639
1.4037
11.0008
9.3499
11.3648
11.7559
9.8514
10.6497
13.6202
12.4861
13.2843
8.836
8.0379
14.0058
14.4076
7.4704
11.2985
12.172
12.2484
7.2754
6.8683
9.9824
9.3672
8.7424
11.7563
12.551
12.9214
11.1307
12.6431
12.2573
14.9496
15.3514
8.3788
9.2266
9.4503
7.3764
7.6066
8.4527
15.3514
14.9496
14.3607
15.2059
14.9725
13.8201
12.9706
12.7534
5.7372
4.3335
15.5904
3.4718
5.4174
4.0138
4.0022
2.6038
2.6092
3.9936
2.5899
2.2702
5.7535
1.7282
4.8577
2.586
1.3936
0
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
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
6.5428
13.4964
7.6661
9.1586
8.974
5.974
7.1694
8.5494
3.734
3.5495
5.9807
10.9673
4.6728
3.2307
2.5495
3.2441
5.6794
5
5
6
6
6
5
5
5
6
6
6
5
5
6
5
6
5
5
6
18
19
20
21
22
27
28
32
41
48
49
50
51
52
53
55
56
57
58
34
36
60
37
61
66
45
2
46
2
7
8
54
9
7
13
14
59
15
0
Compound
Canonicalized
5
2012.11.26
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
8
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
00000371F07C3E200000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(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;sodium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(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;sodium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(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;sodium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(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;sodium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(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;sodium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C42H62O16.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);/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
KMLYQOUDRJQHIQ-OOFFSTKBSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
845.393555
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C42H62NaO16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
845.921849
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.[Na]
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.[Na]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
267
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
845.393555
59
19
19
0
0
0
0
0
2
6