57724473
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
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
4
-1
10
-1
1
1
2
3
3
4
5
6
6
7
7
8
8
9
9
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
46
48
52
49
109
51
110
52
56
53
53
54
115
55
116
57
117
58
118
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
92
93
94
89
90
91
95
96
97
98
99
100
101
102
48
103
49
104
51
105
51
53
106
107
54
108
55
111
57
112
57
58
113
114
1
1
2
1
1
1
2
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
32
18
59
2
1
20
17
25
28
36
1
1
21
18
23
24
60
1
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
3
1
48
6
47
49
104
3
1
49
7
48
51
105
3
1
50
3
51
53
106
3
1
51
8
49
50
107
3
1
52
6
9
54
108
3
1
54
12
52
55
111
3
1
55
13
54
57
112
3
1
56
9
57
58
113
3
1
57
14
55
56
114
3
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
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
10.3788
11.2266
11.4503
9.3764
9.6066
10.4527
17.3514
16.9496
16.3607
17.2059
16.9725
15.8201
14.9706
14.7534
7.7372
7.4074
5.4718
7.4174
6.0138
6.0022
4.6038
4.6092
6.5341
5.6638
4.2702
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
-2.555
-2.7787
-1.9309
-1.9389
-2.7849
-2.5547
3.2543
3.9441
0.7075
0.941
1.7861
5.072
5.2891
4.4396
-1.4497
-1.6384
-0.5109
0.9816
0.797
-2.203
-1.0076
0.3724
-3.515
-4.6317
-2.1963
-4.4363
-4.9463
-5.6276
-4.933
-2.4976
5
5
5
6
5
5
5
5
6
3
3
3
3
3
3
3
3
3
3
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
-2
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1720
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
6
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
6-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aS,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]-5-(6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aS,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]-5-[(6-carboxy-3,4,5-trihydroxy-2-oxanyl)oxy]-3,4-dihydroxy-2-oxanecarboxylate
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aS,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]-5-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aS,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]-5-[6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[[(3S,4aS,6aR,6bS,8aS,11S,12aR,14aS,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]-5-(6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-3,4-dihydroxy-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-2/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-FJINGLIDSA-L
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
820.388136
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C42H60O16-2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
820.9162
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@](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)OC6C(C(C(C(O6)C(=O)[O-])O)O)OC7C(C(C(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
273
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
820.388136
58
19
9
10
0
0
0
0
1
5