70675591
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7.7081
18.09
7.9192
17.3793
12.606
17.0488
7.3301
10.4103
14.0159
16.1721
17.6099
3.732
4.5981
8.9997
11.107
23.6239
2
9.0622
13.2921
8.5506
17.876
17.0335
10.0236
19.2952
15.5605
12.7921
6.3301
19.3956
12.7923
8.4924
7.4941
16.5219
15.9248
16.918
6.9446
15.1587
10.4254
9.6593
11.319
14.2651
12.2921
8.6661
16.7467
8.1962
9.3374
17.0917
5.9463
7.3934
8.8374
17.6649
19.0646
8.5353
18.1066
13.4082
18.4671
11.7988
16.2467
19.792
7.3301
14.725
10.8591
19.4157
11.5682
8.6514
14.3264
18.4546
13.7853
19.9927
20.75
5.4641
15.1738
12.2956
20.2532
19.8346
18.5679
5.4641
9.5696
7.8492
20.9885
20.9806
21.4774
20.8305
21.4074
4.5981
4.5981
12.065
9.6857
7.9653
18.7985
8.8836
21.9386
22.4353
22.666
3.732
4.5981
2.866
3.732
2.866
8.054
7.6371
6.9248
17.1415
15.985
16.5332
15.4738
17.18
6.6664
15.7232
14.818
10.4134
10.7661
9.5047
10.1103
11.4503
11.5311
14.7551
14.0531
12.5595
12.364
7.94
17.3086
8.7331
7.8862
9.2834
18.327
5.9824
5.3274
5.9103
6.8394
7.6717
7.9475
17.3242
18.1159
17.6441
18.6136
8.257
7.9413
12.1544
9.6251
19.2947
20.0702
15.3239
10.9989
11.2275
15.959
12.7921
14.5719
14.8957
14.0808
17.9482
6.8671
6.001
19.5783
14.5798
15.2458
12.8649
12.6363
20.431
20.8472
20.0754
19.477
6.0747
5.6762
10.0669
7.28
21.3462
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
12.6494
13.3863
3.1951
2.3291
3.732
8.5023
23.7669
2
2.1916
0.9782
-1.4324
3.8509
6.5378
-2.4994
4.8231
-4.0728
-4.4942
-4.131
4.824
3.8231
2.3231
-6.4724
-6.4403
3.9125
6.8231
2.8231
4.9474
-0.0783
2.1916
-0.0783
-2.6297
4.4245
-2.6297
-3.6373
3.3231
0.4794
-6.8398
0.92
0.9782
2.8231
3.6252
1.9048
0.1427
4.268
4.268
3.6252
4.7168
4.7168
4.9474
1.9048
-1.0363
3.3231
-1.9023
0.92
0.2008
-0.7509
-1.0363
-1.4324
3.4515
-2.4994
3.1647
5.9406
-0.8352
-3.5212
-1.9023
2.7652
3.8231
-3.1792
-3.1792
-1.1322
-4.4942
-3.4927
6.3367
0.1588
-3.5212
-0.3154
3.052
3.8231
-4.0728
-5.1805
4.7113
-2.0402
5.1108
4.8231
-3.8888
-4.0898
-0.4066
4.0251
2.3658
-2.1314
-1.3146
3.3231
5.3231
-6.1535
-4.882
-5.0831
6.0838
-5.4792
4.3119
2.6526
3.6257
4.8231
6.3231
5.3231
6.8231
6.3231
0.4816
1.5815
1.2237
2.799
2.5131
3.7447
3.1997
2.4668
0.6967
4.5245
3.75
4.8878
3.75
4.2256
3.1997
5.3227
4.1342
5.0966
4.1342
5.5067
4.3316
-0.1859
-0.7742
3.6331
2.7861
-2.5199
1.7662
0.8198
0.2369
-0.4181
-1.0292
-1.305
-0.4727
-1.9504
-1.8578
-0.1859
3.877
-1.9454
-2.6773
-4.0291
-3.1046
2.395
2.2112
-3.3396
-4.2487
-5.0122
-3.1046
-4.2573
5.7674
6.5823
6.906
0.5165
3.0131
4.1331
1.0719
-4.2506
-4.6886
-5.426
-4.6625
4.1174
4.8892
5.3053
-2.5466
4.7154
5.4057
-3.5185
-3.8443
0.0998
4.4506
1.7625
-2.6944
-1.3712
-5.1276
-5.4533
5.9408
6.6871
6.2268
4.9152
2.2271
-4.685
4.2031
6.6331
-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
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
28
28
30
34
43
45
51
55
55
56
60
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64
68
69
69
70
74
77
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80
81
82
85
85
87
88
91
92
94
95
96
97
66
68
31
21
50
52
24
62
66
63
71
68
74
77
78
79
80
81
27
82
87
88
83
91
92
83
94
95
90
90
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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
2680
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
14
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)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-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)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-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)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-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)-8-(3-azanyl-3-oxidanylidene-propyl)-21-ethanoyl-26-[[(2S)-2-[ethanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-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)-21-acetyl-26-[[(2S)-2-[acetyl(methyl)amino]-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/C69H90N12O17/c1-40(2)32-56-68(96)81(38-61(89)72-57(69(97)98)34-44-17-23-48(86)24-18-44)31-11-10-30-80(42(4)84)29-9-8-14-52(74-67(95)59(79(5)41(3)83)35-45-19-25-49(87)26-20-45)62(90)76-55(36-46-37-71-51-13-7-6-12-50(46)51)65(93)78-58(39-82)66(94)73-53(27-28-60(70)88)63(91)75-54(64(92)77-56)33-43-15-21-47(85)22-16-43/h6-7,12-13,15-26,37,40,52-59,71,82,85-87H,8-11,14,27-36,38-39H2,1-5H3,(H2,70,88)(H,72,89)(H,73,94)(H,74,95)(H,75,91)(H,76,90)(H,77,92)(H,78,93)(H,97,98)/t52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PVMKXGCOHCZAHV-NRFIXVSPSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1358.654689
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C69H90N12O17
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1359.5231
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1C(=O)N(CCCCN(CCCCC(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)N(C)C(=O)C)C(=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(CCCCN(CCCC[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)N(C)C(=O)C)C(=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
1358.654689
98
8
8
0
0
0
0
0
1
1000