2733489
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16
1
18
17
50
2
1
17
2
16
20
51
1
1
19
18
24
21
54
2
1
20
17
22
25
55
1
1
32
3
35
31
80
2
1
39
6
35
42
90
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1
40
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91
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92
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1
42
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5
255
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8.5991
6.8671
10.3312
7.7331
5.135
11.1972
10.3312
4.269
11.1972
6.001
7.7331
2.5369
9.4651
3.403
12.9292
7.7331
6.8671
7.7331
8.5991
6.001
8.5991
5.135
9.4651
9.4651
6.001
9.4651
4.269
10.3312
10.3312
3.403
11.1972
11.1972
8.5991
6.001
12.0632
9.4651
6.001
2.5369
12.0632
9.4651
5.135
12.9292
8.5991
4.269
13.7953
10.3312
5.135
8.5991
3.403
7.7331
6.3301
7.521
7.1225
8.5991
6.538
8.3871
7.9885
4.7365
5.5335
9.6772
10.0757
9.1551
10.0021
9.7751
6.621
6.001
5.381
9.2531
8.8546
4.6675
3.8705
10.5432
10.9417
10.1191
9.7206
3.0044
3.8015
11.4092
11.8078
10.6603
12.2753
12.6738
10.0757
9.6772
6.2131
6.6116
2.8469
2
2.2269
12.0632
10.0021
5.135
12.3923
10.3312
8.3871
7.9885
4.6675
3.8705
13.4853
14.3322
14.1053
11.1972
13.4662
12.3923
10.8681
4.269
7.7331
2
-2.845
-3.845
5.155
-4.345
-3.845
6.655
-6.845
-7.345
-5.345
-7.345
-7.345
-5.345
-7.345
-6.845
7.655
-2.345
-2.845
-1.345
-0.845
-2.345
0.155
-2.845
0.655
-1.345
-1.345
1.655
-2.345
2.155
3.155
-2.845
3.655
4.655
-3.845
-4.345
5.155
-4.345
-5.345
-2.345
6.155
-5.345
-5.845
6.655
-5.845
-5.345
6.155
-5.845
-6.845
-6.845
-5.845
-2.965
-3.155
-0.7624
-1.4527
-1.465
-2.035
0.7376
0.0473
-3.32
-3.32
0.0724
0.7627
-1.8819
-1.655
-0.8081
-1.345
-0.725
-1.345
2.2376
1.5473
-1.87
-1.87
1.5724
2.2627
3.7376
3.0473
-3.32
-3.32
3.0724
3.7627
4.345
4.5724
5.2627
-4.4527
-3.7624
-5.9276
-5.2373
-1.8081
-2.035
-2.8819
6.775
-5.035
-5.225
6.965
5.775
-5.2624
-5.9527
-4.87
-4.87
5.6181
5.845
6.6919
7.275
7.965
7.965
-7.155
-7.965
-7.965
-5.655
6
6
6
5
5
6
6
6
5
16
17
19
20
32
39
40
41
42
1
2
24
25
3
6
36
37
15
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1040
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
15
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
31
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07E3C00000000000000000000000000000000000000000000000000000000000000001E00100800000D3CE18006020800400600080000900800000000000000000081000000031012008000024000051000020001FBE6E80E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[2-[(1S,3S,10R,12S,13S)-13-amino-1-[(1R,2R)-1-[(3R)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxy-1-oxobutoxy]-16,18-dihydroxy-5,9-dimethyleicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-azanyl-6-[(3R)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-16,18-bis(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[2-[(1S,3S,10R,12S,13S)-13-amino-1-[(1R,2R)-1-[(3R)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecoxy]-2-keto-ethyl]succinic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UXDPXZQHTDAXOZ-STOIETHLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
705.393556
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H59NO14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
705.83056
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
268
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
705.393556
49
9
9
0
0
0
0
0
1
1