16218600 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 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 27 29 29 29 30 30 30 7 11 8 57 9 62 10 65 12 28 28 8 10 31 9 32 11 33 12 34 35 36 37 38 14 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 20 49 50 21 51 52 23 53 54 22 55 56 24 58 59 25 60 61 26 63 64 27 66 67 28 68 69 29 70 71 30 72 73 74 75 76 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 31 1 1 8 2 7 9 32 1 1 9 3 11 8 33 2 1 10 4 7 12 34 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 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 5.0298 2.4608 3.133 3.3548 5.0868 6.8189 4.2208 3.4118 3.7208 4.2208 4.7208 5.0868 9.417 9.417 8.551 10.283 8.551 10.283 7.6849 11.149 7.6849 6.8189 11.149 6.8189 12.0151 5.9529 12.0151 5.9529 12.8811 12.8811 4.9782 3.3148 4.0023 4.2208 4.656 5.3273 5.2989 5.6974 9.629 10.0276 9.2049 8.8064 8.3389 7.9404 10.4951 10.8936 8.763 9.1615 10.0709 9.6724 7.4729 7.0743 11.3611 11.7596 7.897 8.2955 2 6.6068 6.2083 10.937 10.5384 3.3852 7.031 7.4295 3.3548 12.2271 12.6256 5.7408 5.3423 11.803 11.4045 13.0931 13.4917 13.5011 12.8811 12.2611 -7.1307 -6.8216 -8.8907 -5.0429 -4.0429 -4.0429 -6.5429 -7.1307 -8.0817 -5.5429 -8.0817 -5.0429 2.4571 3.4571 1.9571 3.9571 0.9571 4.9571 0.4571 5.4571 -0.5429 -1.0429 6.4571 -2.0429 6.9571 -2.5429 7.9571 -3.5429 8.4571 9.4571 -6.157 -6.5183 -8.6341 -4.9229 -8.6983 -8.2106 -5.6255 -4.9352 1.8745 2.5648 4.0397 3.3495 2.5397 1.8495 3.3745 4.0648 0.3745 1.0648 5.5397 4.8495 1.0397 0.3495 4.8745 5.5648 -1.1255 -0.4352 -7.2365 -0.4603 -1.1505 7.0397 6.3495 -9.4571 -2.6255 -1.9352 -4.4229 6.3745 7.0648 -1.9603 -2.6505 8.5397 7.8495 7.8745 8.5648 9.4571 10.0771 9.4571 6 5 6 6 7 8 9 10 31 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 417 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600080000900800000000000000000001000000011012000000024000050000030001C8E8AC8000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxy-2-oxolanyl]-2-hydroxyethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-[(2R,3R,4S)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl] octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVUMOYIDDBPOLL-XWVZOOPGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.32943918 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H46O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.32943918 30 4 4 0 0 0 0 0 1 -1