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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 19.3204 17.5883 18.4601 24.7135 24.7135 23.8474 22.9814 25.6597 23.8474 22.0714 25.6597 22.9814 26.2433 23.8635 25.9703 24.7135 22.0634 21.1446 22.9655 22.0791 21.128 20.1967 26.9489 20.1883 25.3025 27.2595 28.238 28.5487 18.4563 29.5272 27.8808 16.7242 15.8563 14.9922 14.1243 13.2602 12.3922 11.5281 10.6602 9.7961 8.9282 8.0641 7.1961 6.332 5.4641 4.6 3.732 2.868 2 24.7791 24.3867 23.5183 26.2722 24.246 23.4489 25.4087 26.1971 22.7694 22.3708 26.7042 26.7042 24.0815 24.4726 26.163 25.3335 24.7135 24.0935 21.5528 20.7547 22.9678 22.6991 22.0839 21.4591 20.7307 21.5289 19.9921 19.585 26.9694 27.5627 20.1871 25.764 24.8884 24.841 27.2389 26.6457 28.2586 28.8518 28.9627 29.655 30.1339 29.3993 28.3423 27.4668 27.4194 17.1246 16.3276 15.4559 16.253 15.3926 14.5955 13.7239 14.521 13.6605 12.8635 11.9919 12.7889 11.9285 11.1314 10.2598 11.0569 9.7985 8.9258 8.4644 7.6674 6.7958 7.5928 6.7324 5.9353 5.0637 5.8608 5.0003 4.2033 3.3317 4.1287 3.2683 2.4712 1.6921 1.4619 2.3079 -3.6598 -3.6531 -2.1564 -0.6074 -1.6074 -2.1074 -1.6074 -0.3027 -0.1074 -2.1143 -1.9122 -0.6074 -1.1074 -3.1489 0.6478 0.3926 -3.1559 -1.5502 -3.6767 -1.1143 -3.7056 -2.0781 0.854 -3.1631 1.3921 1.8046 2.0108 2.9613 -3.1564 3.1675 3.7056 -3.1498 -3.6464 -3.1431 -3.6397 -3.1364 -3.6331 -3.1297 -3.6264 -3.123 -3.6197 -3.1164 -3.613 -3.1097 -3.6064 -3.103 -3.5997 -3.0963 -3.593 -2.224 -2.4133 -1.2974 -0.2065 0.3675 0.3675 -2.4791 -2.2214 -0.0248 -0.7151 -1.5222 -0.6927 -3.7293 -3.0334 1.2371 0.3926 1.0126 0.3926 -1.0835 -1.0682 -4.2967 -1.1191 -0.4943 -1.1095 -4.1816 -4.1785 -1.4929 -2.1795 0.2344 0.7667 -3.7831 1.8062 1.8536 0.9781 2.4242 1.8919 1.3911 1.9234 2.4998 2.5608 3.2954 3.7742 4.1197 4.1671 3.2915 -2.6763 -2.6733 -4.1198 -4.1229 -2.6697 -2.6666 -4.1131 -4.1162 -2.663 -2.6599 -4.1065 -4.1095 -2.6563 -2.6532 -4.0998 -4.1029 -2.503 -4.2397 -2.643 -2.6399 -4.0864 -4.0895 -2.6363 -2.6332 -4.0798 -4.0828 -2.6296 -2.6265 -4.0731 -4.0762 -2.6229 -2.6199 -3.0549 -3.9009 -4.1311 3 3 3 3 3 3 3 3 1 4 5 6 7 8 10 15 24 40 16 11 14 12 13 20 25 1 41 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 [17-(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] octadec-9-enyl carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10,13-dimethyl-17-(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] octadec-9-enyl carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadec-9-enyl carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbonic acid [17-(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] 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMPIMLRYNVGZIA-UHFFFAOYSA-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 CCCCCCCCC=CCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(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 0 8 1 0 1 0 1 -1