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12.0632 11.1972 6.8671 9.4651 10.3312 7.7331 11.1972 6.001 4.269 6.8671 11.1972 10.3312 12.9292 6.001 3.403 5.135 6.8671 12.0632 13.7953 10.3312 4.3989 5.2649 7.7331 9.4651 11.9333 12.7993 6.001 8.27 6.3302 10.8681 8.9152 11.1972 5.2649 4.3989 9.4651 7.7331 12.7993 11.9333 6.3301 9.0916 10.8695 11.1193 8.27 6.0676 3.732 11.1972 10.8681 6.3301 13.4662 6.001 3.8015 3.0044 4.923 4.5244 12.6738 12.2753 13.3967 14.1938 10.1191 9.7206 7.0791 7.4776 7.538 8.8091 7.6176 9.2486 8.717 9.6146 7.904 6.9822 8.5802 8.1255 9.5858 9.2996 2 6.001 4.5981 12.6002 11.1972 15.1982 -2 2 -4 4 -2 2 -3.5 0.5 -4 4 -0.5 3.5 -0.5 -1.8572 1.234 -1.134 1.613 0.5 -1.134 0.9042 -1.5792 1.634 -0.3744 1.1317 -0.5 -5.5 5 -5 5.5 0.5 -1 2.5 -3.5 3.5 -2.5 1 -0.5 -2.5 2 -2 2.5 0.5 -2.5 1 -3.5 3.5 -1 2.5 -2 -2.5 2 2.5 -0.5 0.5 -0.5 -4 -3.5 4 0.5 3.5 -1 4 -5 -4 1 5 -1.425 2.925 -4.35 4.35 -2.925 1.425 -1.12 -2.81 1.69 -1.69 2.7864 1.12 -2.925 1.425 -4.35 4.35 -1.425 2.925 -1.69 -2.9949 1.6925 -1.1151 2.81 1.1164 -0.19 -4.12 4.31 -4.31 0.19 4.12 -1.475 -1.475 3.4174 4.1077 -4.1077 -3.4174 1.475 1.475 5.5826 4.8923 -5.5826 -4.8923 -0.19 -2.3941 0.6234 -0.9218 1.0631 0.288 -0.824 1.5206 -1.2057 1.0234 -0.4045 0.8193 -0.81 -6.12 5.31 -5.31 6.12 0.81 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 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 67 68 69 70 71 72 13 14 15 16 17 18 79 80 81 82 83 84 19 21 24 22 23 20 61 63 64 66 65 62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 30 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000244891224000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,10<I>R</I>,11<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>S</I>,18<I>R</I>,20<I>R</I>,21<I>S</I>,23<I>R</I>,25<I>R</I>,26<I>S</I>,28<I>R</I>,30<I>R</I>,31<I>R</I>,32<I>R</I>,33<I>R</I>,34<I>R</I>,35<I>R</I>,36<I>R</I>,37<I>R</I>,38<I>R</I>,39<I>R</I>,40<I>R</I>,41<I>R</I>,42<I>R</I>)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2<SUP>3,6</SUP>.2<SUP>8,11</SUP>.2<SUP>13,16</SUP>.2<SUP>18,21</SUP>.2<SUP>23,26</SUP>]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexamethylol-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,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-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HFHDHCJBZVLPGP-RWMJIURBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -12.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 972.31694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H60O30 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 972.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 475 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 972.31694049 66 30 30 0 0 0 0 0 1 3