6433402 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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 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 1 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 19 20 21 21 21 21 22 23 23 24 24 24 24 25 25 25 26 27 27 27 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 36 36 37 37 37 38 38 38 38 39 39 39 40 41 41 42 42 42 43 43 43 44 44 44 45 46 46 47 47 48 48 49 49 51 51 51 52 52 53 53 53 54 54 54 55 55 55 45 50 6 10 56 57 8 11 58 59 7 14 60 61 17 62 63 18 64 65 20 66 67 15 16 68 69 18 30 17 31 13 19 70 71 22 72 73 22 32 26 74 75 20 33 76 77 28 37 78 23 27 79 80 81 26 39 25 28 82 83 29 84 85 86 34 87 88 89 40 43 90 91 92 93 94 95 96 97 98 99 100 101 35 102 36 44 42 103 104 105 106 107 40 41 108 109 110 111 112 113 45 47 49 114 115 116 117 118 119 120 121 46 48 51 50 122 50 53 52 123 124 125 126 54 55 127 128 129 130 131 132 133 134 135 2 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 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 30 18 77 7 2 1 11 4 31 17 76 6 2 1 14 5 32 22 81 13 2 1 16 9 33 20 8 78 1 1 19 12 37 28 89 24 2 1 23 21 39 26 86 15 2 1 29 25 43 40 113 38 2 1 34 27 102 35 44 36 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2 5.4641 10.6603 12.3923 8.9282 10.6603 8.9282 12.3923 12.3923 9.7942 11.5263 7.1962 7.1962 8.0622 12.3923 13.2583 11.5263 9.7942 6.3301 13.2583 10.6603 8.0622 11.5263 5.4641 5.4641 11.5263 10.6603 6.3301 4.5981 8.9282 10.6603 7.1962 14.1244 9.7942 9.7942 8.9282 5.4641 3.732 12.3923 4.5981 3.732 8.9282 3.732 10.6603 2.866 2.866 4.5981 3.732 8.0622 4.5981 2 8.0622 3.732 7.1962 8.9282 10.8723 11.2708 12.6044 13.0029 9.1403 9.5388 10.4482 10.0497 8.7162 8.3176 12.1803 11.7817 11.7817 12.1803 7.4082 7.8067 6.9841 6.5856 13.0029 12.6044 12.0632 10.3312 13.7953 10.0497 10.4482 8.5991 5.252 4.8535 5.6762 6.0747 10.9893 11.2708 10.8723 6.8671 9.2382 8.3913 8.6182 10.9703 10.1233 10.3503 7.5062 6.6592 6.8862 14.4344 14.6613 13.8144 9.2573 8.3176 8.7162 5.7741 4.9272 5.1541 3.52 3.1215 12.7023 12.9292 12.0823 5.135 9.5388 9.1403 4.042 3.1951 3.422 10.9703 11.1972 10.3503 5.135 7.5252 1.69 1.4631 2.31 3.112 3.732 4.352 7.5062 6.6592 6.8862 9.2382 9.4651 8.6182 -12 -14 0 3 -3 1 -2 4 6 -0.5 2.5 -6 -5 -3.5 7 5.5 1.5 -1.5 -6.5 4.5 9 -4.5 8.5 -8 -9 7.5 10 -7.5 -9.5 0 3 -3 6 10.5 11.5 12 -6 -11 9 -10.5 -12 13 -9 12 -12.5 -13.5 -12.5 -14 13.5 -13.5 -14 14.5 -15 15 15 -0.5826 0.1077 2.4174 3.1077 -3.5826 -2.8923 1.5826 0.8923 -1.4174 -2.1077 4.5826 3.8923 6.1077 5.4174 -6.5826 -5.8923 -4.4174 -5.1077 6.8923 7.5826 1.19 -1.81 4.19 9.1077 8.4174 -4.81 -7.4174 -8.1077 -9.5826 -8.8923 7.19 9.8923 10.5826 -7.81 0.5369 0.31 -0.5369 3.5369 3.31 2.4631 -2.4631 -2.69 -3.5369 5.4631 6.31 6.5369 10.19 12.1077 11.4174 -5.4631 -5.69 -6.5369 -10.4174 -11.1077 8.4631 9.31 9.5369 -10.81 12.8923 13.5826 -8.4631 -8.69 -9.5369 11.4631 12.31 12.5369 -12.19 13.19 -13.4631 -14.31 -14.5369 -15 -15.62 -15 15.5369 15.31 14.4631 14.4631 15.31 15.5369 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1590 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000200000000000000000000000001A00000000000C048080000200000000008802A05200000000002000000008010000480000120001000000000080000801830000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]-1,4-benzoquinone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2<I>E</I>,6<I>E</I>,10<I>E</I>,14<I>E</I>,18<I>E</I>,22<I>Z</I>,26<I>E</I>,30<I>E</I>)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]-p-benzoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27-,44-29+,45-31+,46-33+,47-35+,48-37+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FKUYMLZIRPABFK-AUJUKTJBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 18.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.61583179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C53H80O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 749.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C(=CC1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 34.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.61583179 55 0 0 0 8 8 0 0 1 -1