70674033
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2
2
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1
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42
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255
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7.7081
18.09
7.9192
17.3793
7.3301
17.0488
10.4103
14.0159
16.1721
3.732
17.6099
4.5981
8.9997
11.107
23.6239
2
13.2921
9.0622
17.876
8.5506
17.0335
10.0236
6.3301
15.5605
19.2952
12.7921
19.3956
12.7923
13.4082
14.2651
12.2921
14.3264
15.1587
11.319
14.4425
15.9248
10.4254
15.3607
16.5219
15.4768
9.6593
16.918
16.395
8.4924
16.5111
7.4941
17.4293
8.6661
6.9446
17.5454
8.1962
17.0917
18.4636
16.7467
18.5797
9.3374
5.9463
7.3934
17.6649
8.8374
18.1066
19.0646
7.3301
19.4979
16.2467
8.5353
18.4671
19.792
11.7988
19.614
14.725
19.4157
5.4641
10.8591
8.6514
18.4546
11.5682
19.9927
13.7853
20.75
5.4641
15.1738
20.5322
19.8346
12.2956
20.9885
18.5679
9.5696
7.8492
4.5981
4.5981
20.9806
21.4774
20.8305
21.4074
9.6857
7.9653
12.065
18.7985
21.9386
22.4353
8.8836
3.732
4.5981
22.666
2.866
3.732
2.866
13.2652
12.7892
14.7551
14.0531
12.5595
12.364
14.4693
14.9453
15.7232
14.818
11.4503
11.5311
14.2995
13.8235
16.5332
15.4738
10.4134
10.7661
15.5037
15.9796
17.1415
15.985
15.3338
14.8578
9.5047
10.1103
17.18
16.538
17.0139
8.054
16.3681
15.8921
7.6371
6.9248
17.5723
18.0482
6.6039
17.4024
16.9264
7.6592
8.5062
18.327
7.94
18.6066
19.0826
17.3086
17.6441
18.4367
17.9607
9.2834
6.8394
7.6717
7.9475
5.9824
5.3274
5.9103
17.3242
18.1159
18.6136
19.6409
20.1169
8.257
7.9413
19.2947
20.0702
9.6251
12.1544
6.8671
19.471
18.9951
15.3239
15.959
6.001
19.8892
17.9482
10.9989
11.2275
12.7921
6.0747
5.6762
19.5783
14.5798
15.2458
20.7778
21.1015
20.2867
19.477
12.8649
12.6363
21.3462
10.0669
7.28
20.5296
21.3344
21.0902
22.0248
10.255
7.468
19.4018
18.9415
18.1952
22.0816
22.8863
16.4504
3.732
5.135
3.1951
2.3291
3.732
12.6494
13.3863
8.5023
23.7669
2
-1.4231
-2.6366
-5.0471
0.2362
1.2083
-6.1142
-7.6876
-8.109
-7.7457
0.2083
1.2092
-1.2917
-10.0872
-10.0551
0.2977
3.2083
1.3326
-0.7917
-1.4231
-3.693
-3.693
-6.2444
-0.2917
-6.2444
0.8098
-7.2521
-3.1354
-10.4545
2.3258
1.102
1.3326
2.7219
0.6532
1.102
3.7152
0.0104
0.6532
4.1112
-0.7917
5.1045
0.0104
-1.7099
5.5006
-2.6947
6.4938
-2.6366
6.8899
-1.7099
-3.4721
7.8831
-0.2917
-2.6948
8.2792
-4.651
9.2724
-5.5171
-3.4139
-4.3657
-5.0471
-4.651
-0.4501
-0.1633
0.2083
9.6685
-5.5171
-6.1142
-4.45
-0.8495
-7.136
10.6618
-6.794
-4.747
0.2083
-6.794
-7.1075
-3.456
-8.109
-3.9302
-7.136
-0.5627
1.2083
-7.6876
11.0578
-5.655
-8.7953
-4.0214
1.496
-7.5035
-7.7046
-0.2917
1.7083
0.4103
-1.249
-5.7462
-4.9294
-8.4968
-8.6979
-9.7683
2.4691
0.6971
-0.9622
-9.0939
1.2083
2.7083
0.0109
1.7083
3.2083
2.7083
2.9291
2.2898
1.4818
0.5194
1.892
0.7168
2.1186
2.758
0.9098
0.1352
1.7079
0.5194
4.3184
3.6791
0.1299
-0.4151
1.2731
0.1352
3.508
4.1473
-0.8158
-1.1017
5.7078
5.0684
0.6108
-0.4151
-1.148
4.8973
5.5366
-3.1332
7.0971
6.4578
-2.0333
-2.391
6.2866
6.9259
-3.9901
8.4864
7.8471
-0.6017
0.2452
-1.8486
-3.8007
7.6759
8.3152
-4.389
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9.8757
9.2364
-6.1347
-4.644
-4.9198
-4.0875
-2.795
-3.3779
-4.0329
-5.5651
-5.4726
0.2622
9.0652
9.7046
-5.5602
-6.292
-1.2198
-1.4036
-6.7194
-7.6438
-0.6017
11.265
10.6257
-6.9544
-6.7194
0.5183
0.9876
-3.0983
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1.1006
1.7909
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-8.3034
10.4885
11.3034
11.6271
-6.1614
-9.0408
-8.2773
-3.515
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0.8358
-1.8522
-6.3092
-4.986
-8.7424
-9.0681
2.3261
3.0723
2.612
1.3004
-1.3876
-8.2998
0.5883
3.0183
-0.1017
1.3983
3.8283
-11.0578
-10.2767
-10.4574
0.901
3.8283
8
8
6
5
5
5
5
8
8
5
5
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
27
27
42
44
54
56
62
67
67
69
71
72
72
73
75
75
78
80
80
84
86
88
89
91
91
92
93
94
96
97
100
101
103
104
106
107
76
78
19
46
59
66
25
72
76
77
82
78
84
23
88
89
86
92
93
94
95
96
97
103
104
100
101
95
102
102
105
105
106
107
108
108
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2780
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
15
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
34
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFE000000000000000000000000000001600000003060C180000000005801F400001E00100800000D2CE19E063ECEF3C99200A80335F75C0082802031222008D9A1BE6C980A76F6C291B394700866F611D8D8079CCBE08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxo-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]-1-oxoethyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-oxopropyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexaoxo-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-azanyl-3-oxidanylidene-propyl)-5-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-2-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,27-hexakis(oxidanylidene)-21-tetradecyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]ethanoylamino]-3-(4-hydroxyphenyl)propanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-[[2-[(2S,5S,8S,11S,14S,26S)-26-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-8-(3-amino-3-keto-propyl)-11-(4-hydroxybenzyl)-2-(1H-indol-3-ylmethyl)-14-isobutyl-3,6,9,12,15,27-hexaketo-5-methylol-21-myristyl-1,4,7,10,13,16,21-heptazacycloheptacos-16-yl]acetyl]amino]-3-(4-hydroxyphenyl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C80H114N12O16/c1-5-6-7-8-9-10-11-12-13-14-15-19-40-91-41-20-18-25-63(85-75(102)65(83-53(4)94)45-54-26-32-58(95)33-27-54)73(100)88-67(48-57-49-82-62-24-17-16-23-61(57)62)77(104)90-70(51-93)78(105)86-64(38-39-71(81)98)74(101)87-66(46-55-28-34-59(96)35-29-55)76(103)89-68(44-52(2)3)79(106)92(43-22-21-42-91)50-72(99)84-69(80(107)108)47-56-30-36-60(97)37-31-56/h16-17,23-24,26-37,49,52,63-70,82,93,95-97H,5-15,18-22,25,38-48,50-51H2,1-4H3,(H2,81,98)(H,83,94)(H,84,99)(H,85,102)(H,86,105)(H,87,101)(H,88,100)(H,89,103)(H,90,104)(H,107,108)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YRSNZSCRERGDMB-ASNOGBRRSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1498.847576
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C80H114N12O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1499.83196
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCN1CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(CCCC1)CC(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCCCCCCCCCCCCN1CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N(CCCC1)CC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CO)CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
433
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1498.847576
108
8
8
0
0
0
0
0
1
1000