2733489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 33 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 45 16 33 17 34 32 94 33 34 39 102 46 105 47 106 46 47 48 107 49 108 48 49 42 103 104 17 18 50 20 51 19 52 53 21 24 54 22 25 55 23 56 57 27 58 59 26 60 61 62 63 64 65 66 67 28 68 69 30 70 71 29 72 73 31 74 75 38 76 77 32 78 79 35 80 36 37 39 81 82 40 83 84 41 85 86 87 88 89 42 90 43 46 91 44 47 92 45 93 48 95 96 49 97 98 99 100 101 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 40 36 43 46 91 1 1 41 37 44 47 92 1 1 42 15 45 39 93 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 13.4662 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 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C00000000000000000000000000000000000000000000000000000000000000001E00100800000D3CE18006020800400600080000900800000000000000000081000000031012008000024000051000020001FBE6E80E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-[2-[(5<I>R</I>,6<I>R</I>,7<I>S</I>,9<I>S</I>,16<I>R</I>,18<I>S</I>,19<I>S</I>)-19-amino-6-[(3<I>R</I>)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 1.0.6 InChI iupac.org 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 UXDPXZQHTDAXOZ-STOIETHLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 705.39355556 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H59NO14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 705.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 268 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 705.39355556 49 9 9 0 0 0 0 0 1 -1