46878350
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
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
1
2
3
3
4
4
5
6
6
7
7
8
8
9
9
10
10
11
12
12
13
13
14
14
15
15
16
17
17
17
17
18
18
18
18
19
19
20
20
20
21
21
21
22
22
22
23
23
23
24
24
25
25
26
26
26
27
27
27
28
28
28
29
29
29
30
30
31
31
32
33
33
33
34
34
35
35
35
36
36
36
37
38
38
38
39
39
39
40
40
40
41
41
41
42
42
42
43
43
44
44
44
45
45
45
47
47
48
48
49
49
50
50
50
51
52
52
54
54
55
55
56
56
56
57
31
47
32
47
50
46
105
46
48
52
49
110
51
111
52
56
53
115
53
54
117
55
118
57
119
58
120
58
19
20
22
33
19
21
29
35
32
59
25
28
36
23
24
60
24
61
62
31
41
42
63
64
26
37
27
38
65
30
39
44
30
66
67
34
68
69
70
71
34
72
37
73
74
75
76
77
78
79
80
81
82
83
84
40
85
86
43
87
88
43
45
46
89
90
94
91
92
93
95
96
97
98
99
100
101
102
48
103
49
104
51
106
51
53
107
108
54
109
55
112
57
113
57
58
114
116
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
17
19
22
20
33
2
1
18
19
29
21
35
2
1
19
17
18
32
59
1
1
20
17
25
28
36
1
1
21
18
24
23
60
2
1
26
25
27
38
65
1
1
27
26
30
39
44
1
1
31
1
34
23
72
2
1
40
38
43
45
46
1
1
47
1
3
48
103
1
1
48
6
47
49
104
3
1
49
7
51
48
106
2
1
50
3
51
53
107
1
1
51
8
49
50
108
1
1
52
6
54
9
109
2
1
54
12
52
55
112
1
1
55
13
57
54
113
2
1
56
9
57
58
114
1
1
57
14
55
56
116
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
8.6036
11.3987
7.7434
17.2866
15.7767
6.8678
5.1396
5.1473
5.1357
7.7511
6.0191
6.86
5.1242
3.396
2.5357
3.4075
13.1307
11.3547
12.2647
13.9967
11.3467
13.1468
10.4112
12.2487
13.9967
14.8907
15.7967
14.8907
10.4278
15.7967
9.4716
12.2647
13.7735
9.48
11.3624
14.3389
13.1307
14.8656
16.7405
15.7967
9.9146
10.9146
16.7405
16.6666
15.2868
16.2867
7.7396
6.8716
6.0075
6.8793
6.0114
5.9998
6.8832
5.996
5.128
4.2678
4.2639
3.4037
13.0008
11.3499
13.3648
13.7559
11.8514
12.6497
15.6202
14.4861
15.2843
10.8361
10.0379
16.0058
16.4076
9.4704
13.2985
14.172
14.2484
9.2754
8.8683
11.9824
11.3672
10.7424
13.7563
14.551
14.9214
13.1307
14.6431
14.2573
16.9496
17.3514
9.3764
9.6066
10.3788
11.2266
11.4503
10.4527
17.3514
16.9496
16.3607
17.2059
16.9725
15.8201
14.9706
14.7534
7.7372
7.4074
17.5904
5.4718
7.4174
6.0138
6.0022
4.6038
4.6092
6.5341
5.6638
4.2702
7.7535
4.2615
6.8577
4.586
3.3936
2
-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
1.1443
-1.6791
-1.4026
-0.7067
-1.8259
-1.8228
2.6903
-0.2851
-0.2944
1.2432
1.2586
0.1148
0.8046
-1.4563
-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
-1.9389
-2.7849
-2.555
-2.7787
-1.9309
-2.5547
3.2543
3.9441
0.7075
0.941
1.7861
5.072
5.2891
4.4396
-1.4497
-1.6384
5.3194
-0.5109
0.9816
0.797
-2.203
-1.0076
0.3724
-3.515
-4.6317
-2.1963
2.7903
-4.4363
-4.9463
-5.6276
-4.933
-2.4976
5
5
6
6
6
5
5
5
6
6
3
5
5
6
5
6
5
5
6
17
18
19
20
21
26
27
31
40
47
48
49
50
51
52
54
55
56
57
33
35
59
36
60
65
44
1
45
1
6
7
53
8
6
12
13
58
14
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1730
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
16
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07C3E000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,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
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[[(2S,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
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,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
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,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
2.1.0
LexiChem
openeye.com
2012.02.08
(2S,3S,4S,5R,6R)-6-[(2S,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
nist.gov
2012.02.08
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)/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
nist.gov
2012.02.08
LPLVUJXQOOQHMX-YFINQFFOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.403786
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C42H62O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.93208
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
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
2012.02.08
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]6C([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
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
267
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
822.403786
58
19
18
1
0
0
0
0
1
5