16214951
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5
255
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6
2
6
0.5
3.5
8.6667
4.2
6.6
9.4286
3
11.4
7.3333
11.5
7.5
10
5.4
1.2
4.2857
1.5
0.8571
3.6
0.6667
2.5714
4.6667
6
3.3333
6
7.3333
3
2
6
0.6667
10
6
4.5
3.3333
7.3333
1.5
7.7143
4.6667
4.5
5.5
8.5
5.4
10.2
6
9.5
6.6
10
4.5
10.2
6
9
2.5
8.6667
0.6
10.8
6
1.8
7.5
0.6667
6.5
3
10.5
2
7.5
10.5
6
3.3333
8.4
0.6
7.8
10.8
4.6667
9
1.8
4.2
11.1429
8.6667
1.2
11.3333
3.6
9
11.3333
11.3333
1.5
11.4
8.4
10.5
7.8
3.3598
3.8372
0.9416
8.7872
7.3127
7.451
4.1414
4.2322
11.6099
11.0756
7.0837
7.2513
8.0276
9.1576
10.9724
5.1658
7.078
8.0342
8.732
11.5115
3.3466
3.3767
8.7905
11.6851
7.433
4.5554
12.0917
9.2906
7.3092
4.4883
0.3279
6.0113
2.1784
5
1.6366
11.89
3.4526
5.9928
9.0126
10.2296
11.9874
4.4883
6
7.5117
9.3126
6.1453
10.4719
3.2865
12.0103
4.3103
8.837
1.219
12.7838
12.151
4.4814
4.9702
10.0301
12.8451
10.3454
9.9215
0.1574
1.2099
9.9995
12.8432
9.304
6.9947
10.1229
12.9106
0
-12.15
-10.35
-14.35
-14
-9.8
-16
-16.15
-8.15
-19.8
-20.15
-18.15
-14
-23.8
-10
-16.35
-6.35
-7.8
-4.35
-8.35
-6.15
-10.35
-8.15
-10
-5.8
-9.8
-12.35
-12.15
-2.35
-10.15
-8
-12.35
-12
-18.35
-4.15
-11.8
-10.15
-14.15
-8.35
-12
-14.35
-14.15
-14.35
-20.35
-16.35
-21.8
-14.15
-20.15
-18
-24.15
-20.35
-26.35
-2.15
-13.8
-11.8
-16.35
-22.35
-28.35
-16.15
-3.8
-18.35
-13.8
-15.8
-4
-18.15
-14
-24
-30.35
-17.8
-6
-20.35
-15.8
-6.35
-18
-16
-20.15
-20
-7.8
-17.8
-22.35
-10.35
-22.15
-20
-18.35
-12.35
-24.35
-16.15
-22
-13.8
-19.8
-5.1426
-13.2253
-15.5548
-9.7358
-13.4142
-15.4385
-19.5125
-21.31
-16.8955
-15.1176
-22.8541
-20.9517
-13.8076
-15.6224
-14.4924
-20.6281
-21.5842
-19.6719
-17.177
-18.027
-23.1728
-25.1617
-19.8036
-20.0672
-26.8315
-26.7956
-23.1355
-22.4343
-29.1059
-28.35
-16.4941
-3.5372
-18.35
-13.6123
-16.453
-3.4056
-17.7312
-14.1177
-23.7296
-25.4874
-24.2704
-30.35
-31.8617
-30.35
-6.62
-17.6855
-15.6551
-20.425
-9.0381
-21.5077
-19.3021
-23.8616
-10.7761
-9.0785
-23.3782
-21.5113
-17.5839
-18.3449
-20.6893
-18.8016
-23.6551
-25.8336
-11.6385
-12.2739
-23.2117
-21.4427
-15.341
-16.208
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
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8
8
8
8
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8
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8
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8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
17
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17
18
18
18
19
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20
20
21
22
23
23
24
24
25
26
27
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29
30
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34
53
53
54
54
55
55
56
56
59
60
61
62
63
64
65
66
69
70
71
72
73
74
75
76
19
20
23
21
22
24
21
29
22
30
31
32
25
26
27
28
35
36
38
37
35
36
37
38
47
48
60
64
59
63
62
66
61
65
69
70
71
72
74
73
76
75
77
78
80
79
78
77
79
80
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
2040
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
14
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F3C000000000000000000000000000000000000003C78C1830000000000B15400001E00000000000C2CE198063206C30004008802215210008208002420000888010E0CC80D273284B51B863928E5C6358AA987FAEBFC8EE000030800180000C000061000300000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C72H70N2O14/c1-5-7-9-11-17-43(3)73-69(75)53-39-57-63-65-59-41-55-62-56(72(78)74(71(55)77)44(4)18-12-10-8-6-2)42-60(88-52-26-16-21-47(38-52)83-33-29-79-27-31-81-45-19-13-23-49(35-45)85-57)66(68(62)65)64-58(40-54(70(73)76)61(53)67(63)64)86-50-24-14-20-46(36-50)82-32-28-80-30-34-84-48-22-15-25-51(37-48)87-59/h13-16,19-26,35-44H,5-12,17-18,27-34H2,1-4H3/t43-,44-/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KPZKAEXJWKCVIG-NDOUMJCMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
15.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1186.482705
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C72H70N2O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1187.3312
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCCC(C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N(C7=O)C(C)CCCCCC)OC9=CC(=CC=C9)OCCOCCOC5=CC=CC(=C5)O3)C3=C(C=C(C2=C43)C1=O)OC1=CC(=CC=C1)OCCOCCOC1=CC=CC(=C1)O6
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCCC[C@@H](C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N(C7=O)[C@H](C)CCCCCC)OC9=CC(=CC=C9)OCCOCCOC5=CC=CC(=C5)O3)C3=C(C=C(C2=C43)C1=O)OC1=CC(=CC=C1)OCCOCCOC1=CC=CC(=C1)O6
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
167
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
1186.482705
88
2
2
0
0
0
0
0
1
1