70679314 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 16 16 16 16 16 16 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 7 1 8 1 9 1 10 -1 11 -1 16 -1 17 -1 25 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 8 9 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 28 29 29 29 29 30 30 31 31 31 31 32 32 32 33 34 34 35 35 35 36 36 37 37 38 39 40 40 41 41 42 43 44 44 44 45 45 45 46 46 47 47 47 48 49 49 49 50 50 50 51 51 51 52 52 53 53 54 54 55 55 55 56 56 57 58 58 58 59 60 61 61 61 62 63 63 64 64 65 65 65 67 67 67 68 68 68 70 70 71 71 71 30 61 10 12 13 57 11 14 15 59 17 18 19 63 16 20 21 64 70 71 10 11 16 66 69 124 69 33 39 47 38 43 51 66 67 118 30 32 41 72 33 37 44 45 34 73 38 40 49 50 35 74 75 42 36 46 36 76 77 78 79 39 52 48 54 43 53 42 80 81 56 82 83 84 85 86 87 48 88 55 89 90 91 92 93 94 95 96 97 58 98 99 57 100 59 101 60 102 63 103 104 62 105 60 64 106 107 62 108 65 109 110 111 112 113 114 115 66 116 117 68 69 119 70 120 121 122 123 125 126 127 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 7 7 7 2 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 2 1 1 1 1 1 2 1 2 1 2 1 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 2 1 2 1 2 1 1 1 1 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 28 30 32 41 72 3 1 30 1 28 34 73 3 1 67 27 69 68 119 2 1 34 30 36 46 88 48 2 1 38 26 31 48 91 46 2 1 41 28 80 42 81 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 10.36 15.0579 3.732 18.1414 6.562 11.86 15.9239 2 6.2048 15.0579 2.866 16.0579 14.0579 3.232 4.232 5.8941 19.1199 18.3476 17.9352 7.3063 5.8177 8.86 9.36 7.86 14.8487 7.2764 8.86 11.86 13.4548 10.86 7.2764 12.36 13.86 10.36 11.86 10.86 14.1919 7.86 15.0579 6.3301 12.36 13.36 6.3301 12.7844 12.542 9.36 15.5165 8.86 8.0864 6.969 7.587 14.1919 5.4641 15.9239 16.495 5.4641 15.0579 6.9192 4.5981 15.9239 10.86 4.5981 17.1629 7.2298 10.36 9.36 9.36 10.36 8.86 10.86 12.36 12.48 10.24 12.8349 12.8349 11.7523 12.4426 10.2773 10.9676 12.05 13.67 13.2445 12.3688 12.3244 12.2888 11.976 12.7952 9.05 14.9902 15.7478 9.17 8.4499 8.5886 7.7228 7.559 6.7784 6.379 7.9696 8.1339 13.6549 5.4641 16.4608 17.0214 16.2638 5.4641 6.5366 6.3722 16.4608 11.3349 11.3349 4.0611 16.6365 17.3941 7.6124 7.7768 10.9426 10.2523 8.24 8.74 10.2523 10.9426 10.9676 10.2773 9.05 12.8969 12.67 11.823 1.0232 5.9641 -0.5749 0.9161 -5.7693 5.3533 7.4641 -0.5749 -7.4641 6.9641 -0.0749 5.9641 5.9641 -1.4409 0.2911 -6.5136 1.1223 -0.0624 1.8946 -6.4371 -5.1014 1.8892 6.2193 5.3533 1.9923 -2.3796 3.6213 0.1572 2.797 0.1572 -0.7702 -0.7089 1.8892 -0.7089 -1.5749 -1.5749 3.4641 -1.5749 2.9641 -1.0749 1.0232 1.0232 -2.0749 3.539 2.3887 -0.7089 1.248 -1.5749 -0.1838 0.1814 -3.3301 4.4641 -0.5749 3.4641 1.4542 -2.5749 4.9641 -4.0744 -1.0749 4.4641 1.8892 -2.0749 0.7099 -5.025 2.7552 2.7552 4.4873 4.4873 5.3533 5.3533 6.2193 0.1572 0.1572 -1.1074 -0.3103 -2.1855 -1.7869 -1.7869 -2.1855 1.5601 0.4863 3.9546 3.999 3.1233 2.9546 2.1355 1.8227 -0.1719 0.9203 0.6727 -2.1118 -0.686 0.1798 0.3184 0.372 0.7714 -0.0091 -3.818 -3.0381 4.7741 0.0451 3.1541 1.7818 2.0294 -3.1949 -3.5865 -4.3665 4.7741 1.4907 2.2877 -2.3849 0.3822 0.1346 -5.5129 -4.7329 2.9673 3.3658 3.6213 4.4873 3.8767 4.2752 5.9639 5.5654 6.7563 5.9093 6.7563 6.5293 3 3 8 8 8 8 8 8 8 8 8 8 8 8 5 28 30 37 37 39 40 40 43 52 53 54 56 57 59 67 41 1 39 52 54 43 53 56 57 59 60 62 60 62 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C307000000000000000000000000001620000003060C0000000000058014000001E04100800000F28C5D804B2C983C0020AA80325F25C70C20040210210088899B864980A2032E091B1846008649600F8C8071080C00F800400800002000000080100000C0000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[2-[3-[[(1R)-1-carboxy-3-methylsulfanyl-propyl]amino]-3-oxo-propyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[2-[[3-[[(1R)-1-carboxy-3-(methylthio)propyl]amino]-3-oxopropyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)-2-indol-1-iumyl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)-5-indolesulfonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2<I>E</I>)-2-[(2<I>E</I>)-2-[2-[3-[[(1<I>R</I>)-1-carboxy-3-methylsulfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(<I>E</I>)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[2-[3-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-3-oxopropyl]sulfanyl-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[3-[[(2R)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanylidene-propyl]sulfanyl-cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 trisodium;(2E)-2-[(2E)-2-[2-[[3-[[(1R)-1-carboxy-3-(methylthio)propyl]amino]-3-keto-propyl]thio]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohexylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indoline-5-sulfonate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H59N3O15S6.3Na/c1-43(2)33-27-31(67(57,58)59)13-15-36(33)46(21-7-25-65(51,52)53)38(43)17-11-29-9-6-10-30(41(29)64-24-20-40(48)45-35(42(49)50)19-23-63-5)12-18-39-44(3,4)34-28-32(68(60,61)62)14-16-37(34)47(39)22-8-26-66(54,55)56;;;/h11-18,27-29,35,41H,6-10,19-26H2,1-5H3,(H5-,45,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);;;/q;3*+1/p-3/b17-11+,30-12+,39-18+;;;/t29?,35-,41?;;;/m1.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJSOPNSESGXFNM-RTYBWHEFSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1127.1728780 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H56N3Na3O15S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1128.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3CCCC(=CC=C4C(C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)C3SCCC(=O)NC(CCSC)C(=O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3CCC/C(=C\C=C\4/C(C5=C(N4CCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/C3SCCC(=O)N[C@H](CCSC)C(=O)O)CCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1127.1728780 71 3 1 2 3 3 0 0 4 -1