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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 15.8794 14.1474 15.0192 21.2725 21.2725 20.4065 19.5405 22.2187 20.4065 18.6305 22.2187 19.5405 22.8023 20.4225 22.5294 21.2725 18.6224 17.7036 19.5245 18.6382 17.687 16.7557 23.5079 16.7474 21.8616 23.8186 24.7971 25.1077 15.0153 26.0862 24.4399 13.2833 12.4154 11.5513 10.6833 9.8192 8.9513 8.0872 7.2192 6.3552 5.4872 5.4834 4.6154 4.6116 3.7436 3.7398 2.8718 2.868 2 21.3625 21.1459 20.2766 23.0584 20.805 20.008 21.9677 22.7561 19.3284 18.9299 23.2632 23.2632 20.6406 21.0317 21.9227 21.8925 21.2725 20.6525 18.1118 17.3137 19.5269 19.2582 18.643 18.0182 17.2897 18.088 16.5512 16.1441 23.5285 24.1217 16.7462 22.323 21.4475 21.4001 23.798 23.2048 24.8176 25.4109 24.5011 26.2141 26.6929 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-1.1628 -1.1659 0.2874 0.2904 -1.1561 -1.1592 0.294 0.2971 -1.1494 -1.1525 0.4473 -0.3573 -2.2528 -1.564 -1.5826 -2.2713 -3.7494 -3.0607 -3.0792 -3.768 -5.2461 -4.5573 -4.5759 -5.2646 -6.7427 -6.054 -6.1178 -6.9639 -7.1941 5 6 5 6 6 5 6 5 4 5 6 7 8 10 15 24 16 50 51 52 53 20 25 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000180000000306080000000000060800000001A00000000000F14A0800202080000040088022042080000000020000008080000000810000200010020000004C0000C000380C0F00F8000000000000000C000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-10,13-dimethyl-17-[(2<I>R</I>)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] [(<I>Z</I>)-octadec-9-enyl] carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [(Z)-octadec-9-enyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMPIMLRYNVGZIA-TZOMHRFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 17.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.61074641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H80O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 681.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC/C=C\CCCCCCCCOC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 35.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 680.61074641 49 8 8 0 1 1 0 0 1 -1