114749 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 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 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 39 39 40 40 41 41 41 42 42 43 43 43 8 12 9 13 16 67 17 68 36 106 40 44 44 9 10 45 11 46 14 47 48 15 49 50 14 16 51 15 17 52 53 54 55 56 18 57 19 58 20 59 60 21 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18.7157 15.3376 19.2157 15.6466 19.5247 14.3865 19.8034 13.6434 20.798 12.6923 21.3858 11.9492 22.3803 10.9981 22.9681 10.255 23.9626 9.3039 24.5504 8.5608 7.6097 25.5449 6.8666 5.9155 26.1327 5.1724 4.2213 27.1272 3.4782 2.5 27.715 3.5827 2.0933 2.6691 17.0886 17.3056 17.253 16.5818 19.1305 18.3008 15.2046 18.8298 15.7114 15.0401 20.0911 19.8347 13.7968 20.1679 14.1319 13.3523 21.3552 20.6271 12.2037 12.9834 20.8285 21.5567 13.5889 19.7611 12.4377 11.6581 22.9375 22.2094 10.5095 11.2892 22.4108 23.139 10.7435 9.9639 24.5198 23.7917 8.8153 9.595 23.9931 24.7213 9.0493 8.2697 7.1211 7.9008 26.1021 25.374 7.3551 6.5755 5.4269 6.2066 25.5754 26.3036 5.762 3.7327 4.5124 27.6845 26.9563 1.8808 27.2134 28.0794 28.2166 5.9699 4.1196 1.5269 1.8411 2.6597 -0.2421 -0.9144 -0.9415 -2.637 3.4845 3.5246 5.2459 0.3457 0.0366 1.2967 0.6244 0.3457 -0.9144 1.2967 0.0366 0.0366 -1.7234 0.7058 -1.6189 0.3968 -2.4279 1.0659 -2.3234 0.7569 -3.1324 1.426 -3.0279 1.117 -3.8369 1.7861 1.4771 -3.7324 2.1462 1.8372 -4.5414 2.5064 2.1973 -4.4368 2.8665 2.6586 -5.2459 3.861 1.745 4.2677 -0.4939 -0.5644 1.4256 1.9133 1.0852 1.0852 -0.4939 -1.6718 1.9133 1.4256 -0.2155 0.5736 -0.1549 -2.225 1.0875 1.2532 -1.3471 -1.0229 0.0151 -0.1507 -2.6997 -3.0239 -1.1331 -3.1386 1.4476 1.6133 -2.0516 -1.7274 0.3752 0.2094 -3.4042 -3.7284 1.8077 1.9734 -2.7561 -2.4319 0.7353 0.5696 -4.1087 -4.4329 2.1678 2.3335 1.0954 0.9297 -3.4606 -3.1364 2.5279 2.6937 1.4555 1.2898 -4.8132 -5.1374 2.6979 1.8156 1.6499 -4.1651 -3.8409 2.6261 -5.6103 -5.7475 -4.8814 3.6761 4.171 1.9972 1.1786 1.4928 5 6 6 5 6 5 5 6 8 9 12 13 16 17 36 40 45 46 51 52 3 4 5 43 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000122440000000000000000000000000000001A00000800000C14A08002020800000600880220D2080000000020000000080000004801140200210002500004C0000B2103C0E0AC0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2H-furan-5-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]-2-oxolanyl]-2-oxolanyl]tridecyl]-2-methyl-2H-furan-5-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-3-[(2<I>S</I>,13<I>R</I>)-2,13-dihydroxy-13-[(2<I>R</I>,5<I>R</I>)-5-[(2<I>R</I>,5<I>R</I>)-5-[(1<I>R</I>)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(2S,13R)-2,13-bis(oxidanyl)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-3-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2H-furan-5-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)26-29-27-37(41)42-28(29)2/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DMYJUNWBFMBKKB-WGCJABNLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.48085444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C37H66O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(=O)OC3C)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=CC(=O)O[C@H]3C)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.48085444 44 8 8 0 0 0 0 0 1 -1