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-3.0573 3.1347 -1.0207 1.0981 -3.8862 3.9635 -2.4305 2.5079 -1.0568 -1.4283 1.1341 1.5057 -1.1768 1.2541 5 5 5 5 5 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 3 4 7 8 9 10 11 12 17 18 23 23 24 24 31 32 35 36 39 40 41 42 33 34 23 24 47 48 49 50 59 60 31 35 32 36 39 40 41 42 43 44 43 44 2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB000000000000000000000000000000162C58B003C78C1820000100058014000001E00000800000F28E1980632C083000200800224464000820000210200088800086488083422C0D191843008608000C8D8071080C00F80000000000200008000008008040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>)-2-[(1<I>S</I>,9<I>Z</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>,25<I>Z</I>,27<I>S</I>,30<I>S</I>,33<I>S</I>,35<I>S</I>,36<I>S</I>,38<I>E</I>)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.2<SUP>11,14</SUP>.1<SUP>1,26</SUP>.1<SUP>10,17</SUP>.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>.0<SUP>18,23</SUP>.0<SUP>30,33</SUP>.0<SUP>8,35</SUP>.0<SUP>24,36</SUP>]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-14,30-dimethyl-38-(2-oxidanylethylidene)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIYHWTVUYIYKKG-QQRSFBQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 614.36207672 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H46N4O2+2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 614.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N+]12CCC34C1CC(C(=CCO)C2)C5=CN6C7C(=CN(C53)C8=CC=CC=C48)C9CC1C7(CC[N+]1(CC9=CCO)C)C1=CC=CC=C16 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\CO)/C1)CC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 614.36207672 46 10 10 0 4 4 0 0 1 -1