70692642
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1
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105
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114
17
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69
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28
73
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35
81
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85
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113
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22
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17
9
18
22
61
1
1
23
11
24
21
68
2
1
25
10
27
30
72
1
1
26
12
28
31
74
1
1
32
14
34
35
79
1
1
33
13
38
39
80
1
1
38
5
33
49
86
1
1
1
5
255
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8.0622
7.1962
8.9282
7.1962
6.3301
8.9282
8.0622
12.3923
7.1962
5.4641
9.7942
10.6603
6.3301
8.9282
13.4672
12.3923
6.3301
5.5931
5.9982
6.987
8.0622
6.3301
8.9282
8.9282
5.4641
10.6603
4.5981
9.7942
9.7942
6.3301
11.5263
9.7942
7.1962
10.6603
9.7942
12.3923
3.732
7.1962
8.0622
10.6603
10.6603
9.7942
13.3001
11.5263
12.4954
13.9679
3.732
2.866
8.0622
11.5263
10.6603
11.5263
13.6108
11.5263
14.9464
2.866
2
14.5893
2
15.2571
5.5532
5.2277
5.0566
5.4086
6.127
6.986
7.6034
9.4651
4.9272
8.3176
8.7162
4.9272
10.3312
11.1972
4.9966
4.1996
11.1278
11.9248
9.7942
7.9323
11.1972
5.7932
10.8723
11.2708
8.9282
6.6592
10.4482
10.0497
10.6603
9.2573
11.7383
12.1369
12.0339
4.269
2.866
8.3722
8.5991
7.7522
12.0632
10.6603
13.7174
13.1967
11.3142
10.9157
6.3301
15.3605
2.866
1.4631
14.7819
1.4631
15.8638
12.3923
12.9292
12.3923
-1
-0.5
-0.5
0.5
4
0.5
1
-5.5
-2.5
-0.5
-2
0.5
2
2.5
0.6979
5.5
-2
-2.6671
-3.5749
-3.4718
-2
-1
-2.5
-3.5
0.5
-0.5
1
-1
-4
1
-1
2
2.5
2.5
1
-0.5
0.5
3.5
2
3.5
-3.5
-5
-0.9051
4
0.4887
-0.1608
-0.5
1
4
-4
-5.5
-5
-1.8556
5
-0.367
-1
0.5
-2.0619
-0.5
-1.3176
-1.6553
-2.1662
-2.9779
-3.7666
-4.1814
-4.0918
-3.5379
-2.81
-0.81
-3.3923
-4.0826
0.19
-2.31
-0.19
1.475
1.475
-1.475
-1.475
2.62
2.925
0.81
2.31
1.9174
2.6077
3.12
3.19
4.0826
3.3923
-2.88
-5.31
3.4174
4.1077
0.9028
-0.81
1.62
3.4631
4.31
4.5369
-3.69
-6.12
1.2652
-2.3171
5.5826
4.8923
4.62
0.0944
-1.62
0.81
-2.6512
-0.81
-1.4454
6.12
5.19
-6.12
8
8
6
5
5
6
8
8
5
6
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
15
15
17
23
25
26
29
29
32
33
36
36
37
37
38
41
42
43
43
46
47
48
50
51
53
55
56
57
58
45
46
61
24
27
31
41
42
34
80
43
45
47
48
5
50
51
46
53
55
56
57
52
52
58
60
59
59
60
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1490
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FFC00000000000000000000000000000162C000003060C000000000005801F400001E00100800000C3CE19E063EC6F3C99200A8033577540082802031222008D9A1BE6C980A76F6C291B394700866F611D8D80798C9E08EA0000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-hexone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,6R,9S,12S,15S,18S)-9-(4-azanylbutyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-12-[(1R)-1-oxidanylethyl]-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-3-(4-hydroxybenzyl)-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)39(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)(H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JVHHRGNQHDEURZ-RXYCCRQDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
822.406461
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C44H54N8O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
822.94836
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
248
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
822.406461
60
7
7
0
0
0
0
0
1
972