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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 12 11 16 2 1 11 10 19 13 37 2 1 12 10 23 15 26 2 1 13 2 14 11 22 2 1 14 3 16 13 17 2 1 15 12 18 20 38 1 1 17 14 21 29 41 1 1 18 1 4 15 25 1 1 21 5 17 24 28 1 1 24 6 22 21 50 2 1 25 7 27 18 51 2 1 28 8 21 30 32 1 1 30 9 31 28 59 2 1 34 33 36 35 74 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 4.8518 4.9838 7.5819 2.257 7.5819 6.2159 3.108 8.9658 9.3819 5.518 5.1128 4.923 5.8499 6.7159 3.8924 6.5067 7.5819 3.2524 4.0847 3.4704 7.5819 5.8499 5.3852 6.7159 3.692 5.9184 4.7656 8.4758 8.4758 9.3819 10.3131 8.2908 10.3131 11.2569 11.2569 12.121 4.7664 3.0463 6.5058 7.1232 8.3213 4.2628 3.5301 3.0416 2.9558 5.6378 5.2393 5.8243 5.8917 7.1543 3.0752 5.8589 6.5356 5.9779 4.6013 5.3265 8.0712 8.8695 9.3721 4.9838 7.5819 2 7.2719 10.7067 9.9085 8.9001 8.1761 7.6815 9.9085 10.7067 5.5959 3.3629 9.5858 11.7944 11.8677 11.4659 11.8089 12.6567 12.433 -1.5289 2.0081 0.5081 -1.779 3.5081 3.8741 -3.4798 3.9145 1.4873 -0.0668 0.841 -0.9143 1.5081 1.0081 -0.8149 0.0363 1.5081 -1.6831 0.9642 0.1307 2.5081 2.5081 -1.8888 3.0081 -2.668 -1.0103 -2.7716 3.0428 0.9734 2.5289 3.0858 4.0255 0.9304 1.4656 2.5506 0.9623 1.6172 -0.7333 -0.5837 -0.0298 1.9274 1.5581 1.2412 0.5785 -0.2151 3.0907 2.4004 -2.3266 -1.5312 3.4465 -2.605 -1.6274 -1.0698 -0.3931 -3.3694 -3.0357 0.5036 0.4944 3.3788 2.6281 -0.1119 -2.3432 4.045 3.5648 3.5556 4.1402 4.6348 3.9108 0.4606 0.4513 3.8741 -4.045 3.9217 1.7746 2.4445 3.1343 0.4265 0.6502 1.498 6 6 6 5 5 6 6 5 5 6 6 6 5 6 10 11 12 13 14 15 17 18 21 24 25 28 30 34 16 37 26 2 3 38 41 4 5 6 7 8 59 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 999 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3C000000000000000000000000000001A20000003C78C1020489000060B00000001E00000800000F7CE18006020803000600000000000000000000000000000000080000131002008000064000070000970001F0F0FF0F8000000000000000C20006100030800184000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>S</I>,6<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,12<I>S</I>,14<I>R</I>,15<I>S</I>,18<I>S</I>,19<I>S</I>,22<I>S</I>,23<I>S</I>,25<I>R</I>)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,25</SUP>.0<SUP>18,23</SUP>.0<SUP>19,25</SUP>]hexacosane-1,10,11,12,14,22,23-heptol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MZHXYVMEVBEFAL-XXFAKQOHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.29886733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H43NO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)O)O)C)O)O)O)(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 509.29886733 36 14 14 0 0 0 0 0 1 -1