70187248 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 46 46 46 46 47 47 47 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 15 18 15 19 16 27 19 24 17 67 20 70 21 71 22 72 23 73 25 74 26 79 27 39 109 39 16 21 17 55 18 56 25 57 20 58 22 59 60 61 23 62 24 63 26 64 65 66 68 69 28 29 75 76 30 77 78 33 80 81 32 35 38 39 34 82 83 37 84 85 36 86 87 41 88 89 42 43 90 40 91 92 93 94 95 44 96 97 98 99 100 101 102 103 104 105 106 45 107 108 48 110 47 49 111 112 48 113 114 117 50 115 116 51 118 119 52 120 121 53 122 123 54 124 125 126 127 128 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 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 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 15 1 2 16 21 1 1 16 3 17 15 55 2 1 17 5 16 18 56 1 1 18 1 17 25 57 1 1 19 2 4 20 58 1 1 20 6 19 22 59 1 1 22 8 23 20 62 2 1 23 9 22 24 63 1 1 24 4 23 26 64 1 1 31 32 35 38 39 3 1 45 44 110 48 47 117 1 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 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8.3902 9.0102 7.3561 6.5092 6.7361 7.2922 7.9122 8.5322 10.8493 11.3826 12.7792 10.5102 14.1047 13.3251 12.1766 12.9562 13.8708 14.6504 12.0509 15.7989 15.0193 15.565 16.3446 17.4931 16.7135 17.2592 18.0388 18.8904 19.2884 18.5072 4.31 3.31 5.5701 3.31 6.8488 1.31 4.6701 0.31 1.31 6.5482 2.81 7.2174 16.7323 18.2323 4.31 5.2611 5.8488 5.2611 2.81 1.81 4.001 1.31 1.81 2.81 5.5701 3.31 6.5482 6.8572 7.8354 8.1444 16.7323 16.2323 9.1226 16.7323 17.5984 16.2323 9.4316 15.8663 17.2323 10.4097 17.5984 16.7323 15.2323 10.7187 11.6969 11.6458 11.3368 12.0059 10.9767 11.2857 10.6165 10.9256 10.2564 10.5654 5.8734 6.1303 4.8226 3.43 1.19 3.4536 3.6193 1 1.19 3.43 5.5484 4.9561 7.1588 3.785 3.785 0.69 4.4785 0 0.69 6.7398 6.2433 6.8356 8.4494 7.857 3.12 7.5304 8.1228 15.7574 15.7574 9.7365 9.1442 17.2073 17.2073 17.8104 18.209 16.8524 8.8176 9.4099 15.5563 15.3294 16.1763 11.0237 10.4314 18.2184 17.5984 16.9784 17.2693 17.0423 16.1954 15.2323 14.6123 15.2323 10.1048 10.6971 17.0423 12.1117 12.0275 12.1932 10.9551 10.7893 10.5949 10.4292 12.6123 11.6674 11.8331 10.2348 10.0691 11.3073 11.473 9.8747 9.709 9.9758 10.757 11.1551 6 6 5 6 6 6 5 6 5 3 15 16 17 18 19 20 22 23 24 31 2 3 5 25 2 6 8 9 26 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 919 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C00000000000000000000000000000120000000240000000000000000000000001A00000800000F14B08003020800000600880020D208000000002000000808010000081110120001002240000580000F0003C8E8FC8F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-2,5-dimethyl-hexanoic acid;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-2,5-dimethylhexanoic acid;(Z)-9-octadecenoic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxolanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-2,5-dimethylhexanoic acid;[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-2,5-dimethylhexanoic acid;[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxolan-3-yl] (Z)-octadec-9-enoate;2-ethyl-2,5-dimethyl-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-2,5-dimethyl-hexanoic acid;(Z)-octadec-9-enoic acid [(2S,3S,4R,5R)-4-hydroxy-2,5-dimethylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H54O12.C10H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)40-28-25(36)22(19-32)41-30(28,20-33)42-29-27(38)26(37)24(35)21(18-31)39-29;1-5-10(4,9(11)12)7-6-8(2)3/h9-10,21-22,24-29,31-33,35-38H,2-8,11-20H2,1H3;8H,5-7H2,1-4H3,(H,11,12)/b10-9-;/t21-,22-,24-,25-,26+,27-,28+,29-,30+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JAXDNANBZXDFCO-ZJGDYMKGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.50785703 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H74O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 779.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCC=CCCCCCCCC(=O)OC1C(C(OC1(CO)OC2C(C(C(C(O2)CO)O)O)O)CO)O.CCC(C)(CCC(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@]1(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O.CCC(C)(CCC(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 233 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.50785703 54 10 9 1 1 1 0 0 2 -1