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7.7081
7.9192
18.09
17.0488
10.4103
7.3301
17.3793
14.0159
16.1721
3.732
11.107
8.9997
4.5981
17.6099
23.6239
2
9.0622
8.5506
13.2921
17.0335
17.876
10.0236
15.5605
12.7921
6.3301
19.3956
19.2952
12.7923
8.4924
7.4941
6.9446
8.6661
9.6593
10.4254
16.5219
16.918
15.9248
11.319
15.1587
9.3374
12.2921
14.2651
8.1962
16.7467
8.8374
5.9463
7.3934
17.0917
17.6649
8.5353
11.7988
18.4671
16.2467
10.8591
14.725
7.3301
11.5682
19.0646
18.1066
19.4157
8.6514
13.7853
18.4546
19.9927
19.792
12.2956
5.4641
15.1738
19.8346
7.8492
9.5696
5.4641
20.75
20.9885
20.8305
21.4074
12.065
7.9653
9.6857
4.5981
4.5981
8.8836
18.5679
20.9806
21.4774
3.732
4.5981
21.9386
22.4353
18.7985
22.666
2.866
3.732
2.866
8.054
7.6371
6.9248
6.6664
9.5047
10.1103
10.4134
10.7661
17.1415
15.985
17.18
16.5332
15.4738
7.94
11.4503
11.5311
15.7232
14.818
9.2834
12.5595
12.364
14.7551
14.0531
8.7331
7.8862
17.3086
6.8394
5.9824
7.6717
7.9475
5.3274
5.9103
13.364
17.3242
18.1159
8.257
7.9413
17.6441
18.327
12.1544
9.6251
15.3239
10.9989
11.2275
18.6136
15.959
12.7921
17.9482
19.2947
20.0702
6.8671
12.8649
12.6363
6.001
14.5798
15.2458
19.5783
19.477
19.8892
7.28
10.0669
6.0747
5.6762
21.3462
21.0902
22.0248
7.468
10.255
20.5296
21.3344
16.4504
3.732
5.135
22.0816
22.8863
19.4018
18.9415
18.1952
12.6494
13.3863
3.1951
2.3291
3.732
8.5023
23.7669
2
2.1916
-1.4324
0.9782
-2.4994
-4.0728
4.8231
3.8509
-4.4942
-4.131
3.8231
-6.4403
-6.4724
2.3231
4.824
3.9125
6.8231
2.8231
-0.0783
4.9474
-0.0783
2.1916
-2.6297
-2.6297
-3.6373
3.3231
0.4794
4.4245
-6.8398
0.92
0.9782
0.1427
1.9048
3.6252
4.268
2.8231
1.9048
3.6252
4.7168
4.268
-1.9023
4.9474
4.7168
3.3231
-1.0363
-1.0363
0.2008
-0.7509
0.92
-1.4324
-2.4994
-3.5212
-0.8352
-1.9023
-3.1792
-3.1792
3.8231
-4.4942
3.4515
3.1647
-1.1322
-3.4927
-3.5212
0.1588
-0.3154
2.7652
-5.1805
3.8231
-4.0728
-2.0402
-4.0898
-3.8888
4.8231
3.052
-0.4066
-2.1314
-1.3146
-6.1535
-5.0831
-4.882
3.3231
5.3231
-5.4792
5.1108
4.0251
2.3658
4.8231
6.3231
4.3119
2.6526
6.0838
3.6257
5.3231
6.8231
6.3231
0.4816
1.5815
1.2237
0.6967
4.2256
3.1997
4.8878
3.75
2.799
2.5131
2.4668
3.7447
3.1997
-0.1859
5.3227
4.1342
4.5245
3.75
-2.5199
5.5067
4.3316
5.0966
4.1342
3.6331
2.7861
-0.7742
-1.0292
0.8198
-1.305
-0.4727
0.2369
-0.4181
5.5632
-1.9504
-1.8578
-1.9454
-2.6773
-0.1859
1.7662
-4.0291
-3.1046
-3.3396
-4.2487
-5.0122
3.877
-3.1046
-4.2573
0.5165
2.395
2.2112
3.0131
-5.426
-4.6625
4.1331
-4.2506
-4.6886
1.0719
-2.5466
4.6024
-3.8443
-3.5185
4.7154
5.4057
0.0998
-2.6944
-1.3712
-5.4533
-5.1276
4.4506
1.7625
-4.685
4.2031
6.6331
4.9152
2.2271
5.9408
6.6871
6.2268
-7.4431
-6.662
3.5131
5.0131
7.4431
-6.8426
4.5158
7.4431
8
8
5
6
5
5
5
8
8
5
5
8
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
26
26
29
36
40
44
51
52
52
55
58
60
60
61
61
64
67
69
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73
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78
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81
81
84
85
86
87
88
89
92
93
63
64
30
21
50
49
57
60
63
68
27
64
69
70
71
74
25
75
78
79
84
85
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76
82
82
86
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2510
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
16
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
21
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-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-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-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)-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-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/C66H86N12O16/c1-38(2)30-54-65(92)78(36-58(85)71-55(66(93)94)33-42-17-23-46(83)24-18-42)29-9-8-28-68-27-7-6-12-49(72-61(88)51(70-39(3)80)31-40-13-19-44(81)20-14-40)59(86)75-53(34-43-35-69-48-11-5-4-10-47(43)48)63(90)77-56(37-79)64(91)73-50(25-26-57(67)84)60(87)74-52(62(89)76-54)32-41-15-21-45(82)22-16-41/h4-5,10-11,13-24,35,38,49-56,68-69,79,81-83H,6-9,12,25-34,36-37H2,1-3H3,(H2,67,84)(H,70,80)(H,71,85)(H,72,88)(H,73,91)(H,74,87)(H,75,86)(H,76,89)(H,77,90)(H,93,94)/t49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CKINEFIHIDVRSD-MENCHSDRSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1302.628475
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C66H86N12O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1303.45984
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1C(=O)N(CCCCNCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C)CC(=O)NC(CC6=CC=C(C=C6)O)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C[C@H]1C(=O)N(CCCCNCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CCC(=O)N)CO)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)C)CC(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
442
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1302.628475
94
8
8
0
0
0
0
0
1
1000