70680598
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1
28
9
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1
31
23
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35
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37
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1
46
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100
1
1
1
5
255
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11.1123
13.7667
5.3997
14.8106
4.9681
3.5422
11.0683
8.8869
10.3483
7.4237
8.8543
10.2555
14.2433
6.8997
14.5531
3.4494
2.4934
9.652
9.6673
9.374
10.9333
8.3997
8.1064
11.8439
11.8439
9.3802
10.5164
10.9007
10.327
7.8997
7.1647
12.5629
12.8328
12.0081
6.8715
10.609
5.9297
9.6673
5.9297
9.3414
6.8715
6.8997
8.3671
10.2493
6.494
8.0738
13.1985
7.1322
13.5243
4.93
11.3439
5.6418
5.1339
9.9171
8.361
7.4142
6.3997
14.1874
4.2116
9.4967
4.4492
3.4157
10.0723
11.355
7.7832
7.5084
12.4147
8.8788
8.769
9.1718
9.7287
10.1889
11.0428
10.8439
10.1391
10.9178
10.5149
7.792
8.4823
12.0612
12.8345
12.8171
13.4405
12.6197
12.1099
11.3965
10.2555
5.3742
9.0558
6.2704
7.0074
6.3171
8.0398
6.0341
6.0781
6.9538
13.2142
12.5908
8.8559
6.6974
5.0242
4.3428
11.7644
11.7995
10.9234
5.048
5.4632
6.2355
5.5892
4.7986
10.3544
10.4258
7.6022
6.8234
7.2262
8.981
8.3572
7.741
10.7944
9.7205
3.7562
4.5469
9.0594
8.988
14.8394
14.0931
6.5897
7.5197
15.1662
14.1667
3.1513
3.1277
2
2.415
10.0088
9.0345
-4.276
-0.3315
-5.0188
0.5384
-2.6682
1.8762
4.9178
-1.7601
-0.4273
-0.4273
0.9054
-5.7814
-1.9967
-5.8848
2.2512
-1.8354
0.4977
5.9148
-2.345
-3.2868
-1.1426
-3.2868
-2.3776
-0.8819
0.0923
-4.2867
-2.8732
0.3531
-3.5899
-4.1528
-2.0843
-1.5769
0.241
1.0788
-1.1752
1.2622
-0.9145
1.5555
0.0597
2.4646
0.3205
-4.1528
2.4646
-4.7814
-2.826
1.5229
1.1718
1.2622
-1.3017
-0.9365
1.9404
-1.8721
0.6652
3.2823
3.4646
2.7678
-5.0188
1.3204
0.2787
4.1897
-1.8134
0.8842
5.0074
-1.8806
-3.2213
-2.9817
-0.6398
-1.1401
-4.1829
-4.8707
-0.4489
-3.3997
-3.2007
-2.3468
-4.1807
-3.7778
-2.9991
-4.7634
-4.3648
-1.9411
-2.1343
-0.3788
0.1179
0.977
1.6904
1.1806
2.1691
-0.2156
3.0149
0.9215
-3.5422
-3.9407
-0.3577
-2.4102
-3.2859
-3.2419
1.7916
1.2948
0.2854
1.7042
-0.3237
-0.7374
1.4847
2.3608
2.396
-1.6936
-2.4659
-2.0507
1.086
1.1867
2.8428
3.6367
3.3586
2.9558
2.177
3.4684
4.0846
3.4608
-6.088
-6.0947
-0.142
-0.2428
4.6292
3.8353
-1.8261
-2.5982
-6.4218
-5.8848
2.3434
2.7361
-2.379
-1.3054
0.8731
-0.1173
6.4218
5.9704
6
6
5
6
3
5
5
6
3
6
6
3
19
20
21
22
23
24
25
37
38
39
40
41
27
29
64
30
66
32
34
52
87
53
54
90
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
2030
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
11
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
00000371F07FF800000000000000000000000000000162C58B00000000000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002000008810800080040120080001400000090008800031C89C09F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
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-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C45H73N11O7/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/h18,23-27,36-37,40,53-56H,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)/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
RBCNIQUJZNMVTO-JKCQLSFCSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
879.569444
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C45H73N11O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
880.13062
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C2C(C(C(N2)C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C1N5)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
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C/1=C/2\[C@@]([C@@H](C(N2)/C=C\3/C([C@@H](C(N3)/C(=C\4/[C@]([C@H]([C@@H](N4)[C@]5([C@@]([C@@H](C1N5)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
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
350
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
879.569444
63
12
9
3
3
3
0
0
1
1001