30508 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 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 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 4 5 5 6 7 8 8 9 10 12 13 13 14 15 16 16 16 17 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 28 28 30 31 31 31 32 32 32 33 33 34 34 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 45 45 46 46 49 50 50 50 50 51 51 52 52 53 53 54 54 54 55 56 56 56 57 57 59 59 61 61 61 63 63 63 11 44 45 27 74 29 30 34 92 35 43 47 111 47 48 55 60 116 58 62 25 28 30 29 31 72 33 43 81 35 38 83 44 49 93 41 55 94 48 54 97 51 62 104 58 59 112 26 29 64 27 65 66 28 67 68 69 33 32 35 70 34 37 71 36 73 40 75 47 76 77 78 79 80 39 48 82 42 84 85 86 87 88 43 45 89 44 46 90 91 49 52 53 51 56 61 95 58 96 57 98 60 99 62 100 101 59 63 102 103 60 105 106 107 108 109 110 113 114 115 2 1 1 1 1 2 2 1 1 2 2 1 1 2 2 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 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 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 44 45 -1 3 1 25 16 26 29 64 3 1 27 2 26 28 67 3 1 31 17 32 35 70 3 1 32 31 34 37 71 3 1 33 18 30 36 73 3 1 34 5 32 40 75 3 1 38 19 39 48 82 3 1 41 21 43 45 89 3 1 50 51 56 61 95 3 1 51 23 50 58 96 3 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 9.4651 5.1691 6.8671 7.7331 2.5369 6.8671 8.5991 9.4651 10.3312 5.893 8.5991 13.8818 10.0432 14.8796 10.0103 6.8671 5.135 9.4651 6.001 10.2022 11.8699 7.5015 11.6749 14.3375 6.001 5.264 5.6691 6.6579 6.001 7.7331 5.135 4.269 8.5991 3.403 6.001 8.5991 4.269 6.8671 7.7331 3.403 10.3312 8.5991 9.4651 9.4651 10.3312 8.8083 9.4651 6.871 9.797 13.6897 13.0351 8.1876 10.2335 8.6516 13.1869 13.3624 8.6022 13.9758 14.0587 9.6321 14.6717 10.1262 14.017 5.4343 4.8986 4.7275 5.05 6.657 7.2743 4.5981 4.8059 4.5981 9.136 4.5491 3.403 7.9885 8.3871 4.889 4.269 3.649 10.0021 6.3305 5.4641 7.3346 8.1316 2.783 3.403 4.023 10.5348 10.9417 10.5432 2 10.8088 12.0844 14.0956 12.9269 6.9987 7.5717 10.8509 8.6899 8.9656 12.9713 12.8207 11.8574 8.2363 14.4039 13.4847 14.5545 15.2805 14.7889 10.0021 14.9572 14.4857 14.4229 13.5484 10.6601 -0.6345 -6.0754 -2.1345 -2.6345 -0.6345 -1.1345 -2.1345 -6.6345 -5.1345 2.6292 -1.1345 -1.8004 4.6339 3.6772 6.377 -4.1345 -2.1345 -3.6345 0.3655 1.0326 -1.9084 3.8424 5.2419 1.7367 -3.6345 -4.3016 -5.2094 -5.1063 -2.6345 -3.6345 -1.1345 -0.6345 -4.1345 -1.1345 -0.6345 -5.1345 0.3655 0.8655 0.3655 -2.1345 -2.1345 0.8655 -2.6345 0.3655 -1.1345 1.8373 -5.6345 2.4208 1.9404 5.2436 4.4877 2.6661 2.8794 4.8893 -1.0812 6.1886 3.6149 3.2493 0.2066 3.7222 5.0546 5.3838 6.9445 -3.383 -3.8007 -4.6123 -5.1772 -5.7263 -5.1724 -1.4445 -0.3245 -2.4445 -4.4445 -6.0754 -0.5145 -5.0268 -5.7171 0.3655 0.9855 0.3655 -3.9445 1.1762 0.6755 -0.1094 -0.1094 -2.1345 -2.7545 -2.1345 -2.7201 -1.2421 -0.5519 -0.9445 0.9048 -2.4901 5.7123 5.0982 4.2051 2.5947 2.9365 5.5081 4.3547 6.6696 5.887 5.8344 4.1154 -0.3084 0.441 4.4458 4.9375 5.6635 -6.9445 1.7536 6.5386 7.4132 7.3504 4.6958 3 8 8 3 3 3 3 3 3 3 3 8 8 8 8 8 3 3 8 8 8 1 20 20 25 27 31 32 33 34 38 41 42 42 46 46 49 50 51 52 53 57 45 44 49 26 2 35 37 36 5 39 45 44 46 49 52 53 61 58 57 60 60 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00400000000000000000000000000162C0000030000000000000005801F000001E04100800000D3CE5DE06B2CFF3C9920AA80325F25C40CAD220612A300899B1BE6C980A76FAE291B394700866D619F8D807BFD9F38EA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14,27,30,33,36,39-nonaoxo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27&lambda;<SUP>4</SUP>-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0<SUP>6,10</SUP>.0<SUP>18,26</SUP>.0<SUP>19,24</SUP>]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[34-butan-2-yl-8,22-bis(oxidanyl)-13-(3-oxidanylbutan-2-yl)-2,5,11,14,27,30,33,36,39-nonakis(oxidanylidene)-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14,27,30,33,36,39-nonaketo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OFILNAORONITPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 903.34326857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H53N9O14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 903.34326857 63 11 0 11 0 0 0 0 1 -1