457193
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37
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87
29
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2
2
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2
1
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2
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2
1
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255
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176
17.5778
7.9168
15.0686
6.092
12.7649
5.6903
15.7537
8.9153
12.7805
2
11.255
4.1803
11.1452
12.0219
9.4053
14.6754
16.789
6.1151
14.1853
4.36
15.7337
7.4254
12.4749
3.2375
13.7538
7.8954
11.1452
14.6754
15.9173
5.2434
16.1152
4.5141
17.1027
17.5183
4.9297
5.9171
16.8006
16.6965
6.9753
7.6954
15.0571
5.2318
17.5
8.6217
17.3861
18.4173
9.4112
8.7585
14.1738
3.4998
15.2437
7.9154
14.2438
7.4054
13.3251
4.3485
13.7338
6.4055
12.7449
4.2004
13.1738
2.9899
13.6372
5.1286
12.255
4.6903
14.3333
6.0335
11.5061
2.5223
13.3475
14.6109
5.1655
5.2706
12.8936
8.8953
12.9052
9.3853
12.0113
10.2792
13.8113
12.0113
10.2792
8.4792
12.9052
9.3853
13.8113
8.4792
12.8936
9.3968
15.2245
4.4624
16.1089
15.498
3.9812
4.1429
17.69
16.9669
17.8895
18.0511
5.0654
4.3423
6.5343
5.9234
16.5842
8.1579
16.9313
9.196
15.3506
6.8099
16.7702
17.3155
18.0021
18.6642
18.9861
18.1705
9.3727
8.8433
8.1443
9.0306
9.9007
9.7917
14.7937
14.1666
3.816
2.9665
13.6238
8.0254
13.0089
12.7918
13.6413
3.7285
4.3413
4.9684
13.5277
5.7988
13.2239
4.167
13.711
5.7477
14.2943
7.5792
14.8295
14.7051
13.8371
6.609
5.8029
5.458
11.6596
10.9054
11.3526
2.089
2.0788
2.9556
12.7541
13.168
13.941
14.7521
15.2146
14.4697
5.8843
5.3586
4.6569
4.5458
5.1854
5.7852
7.9435
7.9435
15.2135
14.673
12.2737
12.8865
13.5136
8.7769
9.404
10.0168
1.4372
2.9719
2.0464
1.1452
1.1146
-1.3071
-0.8418
0.2289
5.4441
0.957
1.9633
-2.1557
-4.4095
-0.8849
-0.6429
-4.4336
3.0664
3.1451
3.5363
1.1653
0.8901
1.1122
3.8095
-0.1538
-0.8649
-1.4915
-2.4095
-2.3853
3.5564
2.6551
4.5305
3.3307
4.645
3.742
4.2337
4.1193
2.0665
1.1601
2.6351
2.075
3.0464
1.6552
0.5648
2.4519
-0.4287
0.9629
1.8381
3.4425
4.5363
1.6752
0.0184
0.2404
0.0068
-0.6198
3.0263
0.1653
0.867
-0.6082
2.8466
-0.4238
4.5247
0.8151
2.3951
-0.0518
1.9748
-1.2955
1.6674
0.32
4.0571
-0.8527
1.438
2.6228
-1.2012
0.9381
-1.3749
-1.5031
-2.3748
-2.3748
-2.9095
-2.9095
-2.8887
-3.9095
-3.9095
-2.8887
-4.4441
-4.4441
-3.9303
-3.9303
-5.4441
-5.4441
4.0489
2.3194
5.1505
4.5894
3.6477
2.8341
4.8436
5.25
3.2454
4.0589
4.8387
4.4323
4.1782
4.7392
0.5504
1.6621
0.3179
2.6855
1.3776
1.0384
-0.3581
-1.0447
-0.4993
0.3942
1.2098
1.5316
3.3576
4.0566
3.5273
1.3486
1.4575
2.3276
4.5434
5.1562
2.2085
1.9914
-0.0003
-0.6269
3.5597
2.7102
2.493
0.1725
-0.4546
0.1582
1.4518
-0.4802
3.2402
0.1953
3.0107
-0.086
-1.1687
-2.0248
1.2956
2.1636
2.0391
0.5507
0.8955
0.0894
4.6578
4.2106
3.4564
-0.4092
-1.286
-1.2961
1.6176
0.8446
1.2584
2.0191
2.764
3.2266
0.85
1.5518
1.0261
-1.2211
-1.8209
-1.1813
-2.5766
-4.2424
-2.6933
-1.7653
-5.4369
-6.064
-5.4512
-5.4512
-6.064
-5.4369
8
8
8
8
5
5
5
5
5
5
6
6
5
5
8
8
8
8
8
8
8
8
8
8
8
13
13
27
27
29
30
38
40
53
54
57
58
59
60
77
77
78
78
80
81
82
83
84
85
86
82
83
79
80
91
92
43
44
25
26
67
68
63
64
79
81
80
84
83
87
85
86
88
87
88
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
3030
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
18
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C04820800242000088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A10008000028000142000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N1,N9-bis[(3R,6S,7R,10S,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-azanyl-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-N,N'-bis[(3R,6S,7R,10S,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-keto-4,6-dimethyl-phenoxazine-1,9-dicarboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RJURFGZVJUQBHK-IIXSONLDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1254.628475
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C62H86N12O16
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1255.41704
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
356
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1254.628475
90
10
10
0
0
0
0
0
1
1000