70680597
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255
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8.7784
12.6697
8.4884
10.9756
14.0877
8.02
6.5299
3.5421
10.2411
8.8152
8.7834
7.3875
14.1848
10.075
10.0872
15.1367
6.2979
7.9249
2.4934
10.8119
9.5766
11.7005
10.7801
11.7005
9.2905
8.3398
8.0536
6.8486
8.0218
9.5766
10.4955
11.3081
6.8486
9.2587
7.1347
8.308
5.9298
5.9298
12.7003
11.9926
7.103
12.4962
9.8833
8.2332
7.3612
11.1674
7.7153
9.2437
5.1339
10.205
6.464
4.93
5.6418
13.4186
13.1849
7.3188
9.4822
8.1164
4.2116
10.1022
14.2143
7.2123
7.5237
3.4157
10.2984
11.2095
11.5831
9.0108
7.4605
8.6142
10.7698
11.6157
11.8464
7.6966
6.0469
13.2866
12.6035
11.3997
12.1738
12.5856
6.6682
12.8314
12.0408
10.3994
10.3112
8.382
8.8518
7.2336
6.7545
7.4889
11.6266
11.584
10.7082
7.1992
7.2873
9.023
8.6348
4.7986
5.5892
10.4054
10.7918
10.0046
6.0042
6.0482
6.9239
4.9437
4.3101
4.9163
6.2355
5.4632
5.048
13.0834
13.8741
7.1701
6.7003
8.6326
8.5444
4.5469
3.7562
14.4852
14.5042
10.6912
9.8263
10.6195
9.5457
15.6301
15.2152
6.2318
5.797
7.5574
8.5411
2
2.4151
-0.2427
-2.4726
-4.9018
3.568
2.0444
-6.0526
4.9585
-2.5713
-0.2796
-1.58
1.0208
-0.2796
-1.6332
-5.5964
5.0549
0.6661
-5.868
5.9851
-1.1929
-0.9775
-2.1508
-0.7231
0.4819
0.2275
-3.0697
-3.0697
-2.1826
-1.0093
1.6233
1.6552
1.3689
-1.8457
0.4501
2.5422
-1.8964
2.5422
-0.7549
0.1957
-0.7408
-1.6795
1.3689
0.8331
-3.875
-4.064
-3.2756
2.1096
3.3476
3.5421
-1.3604
2.8654
-2.6381
0.2177
1.1533
0.4468
-1.6155
-4.4688
-4.7911
4.2636
-0.9739
4.055
1.0524
-5.4631
5.0691
-1.5794
-2.5997
0.9291
0.8363
-3.623
-1.1093
1.8064
-2.1534
-2.384
-1.5381
2.4396
-1.3638
-0.5391
-0.1284
-1.8606
-2.2724
-1.4984
1.811
1.3547
1.2538
-4.2185
-3.4264
-4.6659
-4.022
-2.6688
-3.4032
-3.8823
1.693
2.5688
2.5262
3.6912
2.899
4.1215
3.4253
-1.8819
-1.7812
2.2787
3.0658
3.4522
-2.2223
-3.098
-3.054
0.8376
0.2314
-0.4021
1.3319
1.747
0.9748
-0.0748
0.0261
-3.8669
-4.5108
3.9201
4.7123
-0.4524
-0.5531
-2.1756
-1.1019
-5.5278
-6.1644
5.3729
5.3568
1.0416
0.0511
-6.4844
-5.5025
6.4844
6.0536
-1.5682
-0.5778
5
6
5
3
5
6
6
3
3
5
5
5
20
21
22
23
24
25
26
28
29
34
36
37
32
65
40
31
42
43
45
35
41
50
47
49
-4
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2040
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
11
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
18
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FF800000000100000000000000000000162C58B16204080000000162C40000000001E00100000000FA8C180040200024000008802255250008000002002000008010800080040120080001400000090008800031C89C09F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13,17-tris(3-amino-3-oxo-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13,17-tris(3-azanyl-3-oxidanylidene-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cobalt;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13,17-tris(3-amino-3-keto-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C45H69N11O7.Co/c1-21-36-24(10-13-30(47)58)41(3,4)28(54-36)18-27-23(9-12-29(46)57)43(6,19-34(51)62)39(53-27)22(2)37-25(11-14-31(48)59)44(7,20-35(52)63)45(8,56-37)40-26(17-33(50)61)42(5,38(21)55-40)16-15-32(49)60;/h18,23-27,36-37,40H,9-17,19-20H2,1-8H3,(H2,46,57)(H2,47,58)(H2,48,59)(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63);/q-4;/b28-18-,38-21-,39-22-;/t23-,24-,25-,26+,27?,36?,37?,40-,42-,43+,44+,45+;/m1./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NULVYENALIQVNI-TUBFGSOZSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
934.471339
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C45H69CoN11O7-4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
935.032055
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C2C(C(C([N-]2)C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C1[N-]5)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)N.[Co]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C/1=C/2\[C@@]([C@@H](C([N-]2)/C=C\3/C([C@@H](C([N-]3)/C(=C\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1[N-]5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)N)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
306
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
934.471339
64
12
9
3
3
3
0
0
2
1001