166925 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 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 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 1 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 22 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 21 97 19 34 35 34 7 8 10 20 7 9 17 22 19 53 12 16 24 11 13 54 11 55 56 57 58 14 25 21 30 31 15 26 59 18 27 32 18 60 61 23 62 63 64 65 25 66 67 68 23 69 70 71 72 73 74 75 76 77 78 28 79 80 29 81 82 29 33 34 83 84 85 86 87 88 89 90 91 92 93 94 95 96 36 98 99 37 100 101 38 102 103 39 104 105 40 106 107 41 108 109 42 110 111 43 112 113 44 114 115 45 116 117 46 118 119 47 120 121 48 122 123 49 124 125 50 126 127 51 128 129 52 130 131 132 133 134 1 1 2 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 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 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 5 7 10 8 20 2 1 6 7 17 9 22 2 1 7 5 6 19 53 1 1 8 5 12 16 24 1 1 9 6 11 13 54 3 1 14 12 26 15 59 2 1 15 14 18 27 32 1 1 21 1 23 13 69 2 1 28 26 33 29 34 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 2.5357 5.3307 11.2187 9.7088 7.0628 5.2868 6.1968 7.9288 5.2787 7.0789 6.1808 7.9288 4.3433 8.8228 9.7288 8.8228 4.3599 9.7288 6.1968 7.7056 3.4037 5.2945 3.412 8.2709 7.0628 8.7977 10.6726 9.7288 10.6726 3.8467 4.8466 10.5987 9.2188 10.2188 11.7087 12.7086 13.1986 14.1985 14.6884 15.6884 16.1783 17.1783 17.6682 18.6681 19.1581 20.158 20.648 21.6479 22.1379 23.1378 23.6278 24.6277 6.9329 5.2811 7.2969 7.688 5.7835 6.5818 9.5522 8.4182 9.2164 4.7681 3.97 9.9379 10.3397 7.2306 8.1041 8.1805 2.8686 5.9145 5.2993 4.6745 3.2075 2.8004 7.6884 8.483 8.8535 7.0628 8.5752 8.1894 10.8817 11.2835 11.2835 10.8817 3.3085 3.5387 4.3848 4.3109 5.1587 5.3824 10.2928 11.138 10.9045 9.7522 8.9027 8.6855 2 11.8093 11.1236 12.608 13.2936 13.2991 12.6135 14.0979 14.7835 14.789 14.1034 15.5878 16.2734 16.2789 15.5933 17.0777 17.7633 17.7688 17.0832 18.5676 19.2532 19.2587 18.5731 20.0574 20.7431 20.7486 20.063 21.5473 22.2329 22.2385 21.5528 23.0372 23.7228 23.7283 23.0427 24.6349 25.2476 24.6205 -6.574 -3.0216 -0.462 0.3866 -5.0216 -5.0285 -4.5216 -4.5216 -6.0701 -6.0632 -6.5909 -3.5216 -6.6198 -2.987 -3.5008 -5.0563 -4.4644 -4.5425 -3.5216 -5.7877 -6.0773 -4.0285 -4.9924 -5.4613 -3.0216 -1.9023 -2.9656 -1.3454 -1.8806 -7.4878 -7.4839 -3.9941 -0.4852 -0.4736 0.4097 0.4213 1.293 1.3046 2.1763 2.1879 3.0596 3.0712 3.943 3.9545 4.8263 4.8378 5.7096 5.7211 6.5929 6.6044 7.4762 7.4878 -4.0966 -6.6901 -6.6436 -5.9477 -7.0669 -7.0638 -2.5507 -5.5261 -5.5353 -3.9978 -3.9824 -5.1262 -4.4364 -6.1862 -6.2626 -5.3892 -5.7642 -4.0333 -3.4085 -4.0237 -4.4071 -5.0937 -5.6734 -6.0439 -5.2492 -2.4016 -1.3236 -2.0225 -3.5493 -2.8595 -1.9867 -1.2969 -7.1798 -8.0259 -7.7957 -7.796 -8.0196 -7.1718 -4.5334 -4.3 -3.4548 -0.169 0.0481 -0.8014 -6.2619 1.0215 0.615 -0.1905 0.216 1.9048 1.4983 0.6928 1.0993 2.7881 2.3816 1.5761 1.9826 3.6714 3.2649 2.4594 2.8659 4.5547 4.1482 3.3427 3.7492 5.438 5.0316 4.226 4.6325 6.3214 5.9149 5.1094 5.5158 7.2047 6.7982 5.9927 6.3992 8.088 7.6815 6.8678 7.4949 8.1077 5 5 6 6 3 6 5 5 5 5 6 7 8 9 14 15 21 28 20 22 53 24 11 59 32 1 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C38000000000000000000000000000000000000003060C1820000000000C00000001A00000800000F14A080020208000006008802A0D2080000000020000000080100004800101200010002400004800008010388C8F08F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecyl (2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid octadecyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecyl (2<I>R</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-10-hydroxy-2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-13-oxo-3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-dodecahydro-1<I>H</I>-picene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecyl (2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecyl (2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid stearyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C48H82O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-52-42(51)45(5)30-29-44(4)31-32-47(7)36(37(44)35-45)34-38(49)41-46(6)27-26-40(50)43(2,3)39(46)25-28-48(41,47)8/h34,37,39-41,50H,9-33,35H2,1-8H3/t37-,39?,40+,41-,44-,45-,46+,47-,48-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WNIFXKPDILJURQ-WOJAWXFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 15.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 722.62131109 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C48H82O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCOC(=O)C1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCCOC(=O)[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]2C1)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 722.62131109 52 9 8 1 0 0 0 0 1 -1