62314 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 99 100 101 102 103 104 105 106 107 108 109 8 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 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 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 32 33 33 34 35 36 36 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 42 42 43 43 44 44 44 45 45 45 46 46 46 17 34 18 35 24 81 33 95 34 35 39 103 47 106 48 107 47 48 49 108 50 109 49 50 43 104 105 18 20 51 21 52 20 22 25 53 54 55 23 27 56 24 57 58 28 59 60 26 61 62 63 64 29 65 66 67 68 69 31 70 71 30 72 73 32 74 75 40 76 77 33 78 79 36 80 37 38 39 82 83 41 84 85 42 86 87 43 88 89 90 91 44 47 92 45 48 93 46 94 49 96 97 50 98 99 100 101 102 1 1 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 17 1 18 20 51 1 1 18 2 17 21 52 1 1 19 20 22 25 53 1 1 21 18 27 23 56 2 1 24 3 26 22 61 2 1 33 4 36 32 80 2 1 39 7 36 43 88 1 1 41 37 47 44 92 2 1 42 38 48 45 93 2 1 43 16 46 39 94 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 99 100 101 102 103 104 105 106 107 108 109 8.5991 6.8671 10.3312 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 8.5991 7.7331 6.001 8.5991 5.135 9.4651 9.4651 9.4651 6.001 4.269 10.3312 10.3312 3.403 11.1972 11.1972 8.5991 6.001 12.0632 9.4651 6.001 12.0632 2.5369 9.4651 5.135 12.9292 8.5991 4.269 13.7953 10.3312 5.135 8.5991 3.403 7.7331 6.3301 8.5991 7.521 7.1225 6.538 8.3871 7.9885 4.7365 5.5335 10.0021 9.1551 10.0021 9.7751 9.2531 8.8546 6.621 6.001 5.381 4.6675 3.8705 10.5432 10.9417 10.1191 9.7206 3.0044 3.8015 11.4092 11.8078 10.6603 10.8681 12.2753 12.6738 10.0757 9.6772 6.2131 6.6116 12.0632 2.8469 2 2.2269 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 0.155 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 -0.845 -1.345 -2.345 0.155 -2.845 0.655 -1.345 1.655 -1.345 -2.345 2.155 3.155 -2.845 3.655 4.655 -3.845 -4.345 5.155 -4.345 -5.345 6.155 -2.345 -5.345 -5.845 6.655 -5.845 -5.345 6.155 -5.845 -6.845 -6.845 -5.845 -2.965 -3.155 -1.465 -0.7624 -1.4527 -2.035 0.7376 0.0473 -3.32 -3.32 0.965 -1.8819 -1.655 -0.8081 2.2376 1.5473 -1.345 -0.725 -1.345 -1.87 -1.87 1.5724 2.2627 3.7376 3.0473 -3.32 -3.32 3.0724 3.7627 4.345 0.465 4.5724 5.2627 -4.4527 -3.7624 -5.9276 -5.2373 6.775 -1.8081 -2.035 -2.8819 -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 5 6 5 6 6 5 6 5 5 5 17 18 19 21 24 33 39 41 42 43 1 2 25 27 3 4 7 37 38 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371F07E3C00000000000000000000000000000000000000000000000000000000000000001E00100800000D3CE18006020800400600080000900800000000000000000081000000031012008000024000051000020001FBE6EC0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-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 (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxy-1-oxobutoxy]-11,16,18-trihydroxy-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>S</I>)-2-[2-[(5<I>S</I>,6<I>R</I>,7<I>R</I>,9<I>R</I>,11<I>S</I>,16<I>R</I>,18<I>S</I>,19<I>S</I>)-19-amino-6-[(3<I>S</I>)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-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 (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-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 (2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-azanyl-6-[(3S)-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(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 (2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-keto-ethyl]succinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UVBUBMSSQKOIBE-ZWKVXHQASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 721.38847018 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H59NO15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 721.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)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)C[C@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)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 2021.10.14 289 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 721.38847018 50 10 10 0 0 0 0 0 1 -1