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22 30 31 32 25 26 27 28 35 36 37 38 35 36 37 38 47 48 59 63 60 64 61 65 62 66 69 70 71 72 73 74 75 76 77 78 79 80 77 78 79 80 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C000000000000000000000000000000000000003C78C1830000000000B15400001E00000000000C2CE198063206C30004008802215210008208002420000888010E0CC80D273284B51B863928E5C6358AA987FAEBFC8EE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(1R)-1-methylheptyl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.18,37.116,20.128,32.139,43.151,55.02,59.03,35.04,57.05,14.06,36.07,12]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(2R)-octan-2-yl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.18,37.116,20.128,32.139,43.151,55.02,59.03,35.04,57.05,14.06,36.07,12]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(2<I>R</I>)-octan-2-yl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.1<SUP>8,37</SUP>.1<SUP>16,20</SUP>.1<SUP>28,32</SUP>.1<SUP>39,43</SUP>.1<SUP>51,55</SUP>.0<SUP>2,59</SUP>.0<SUP>3,35</SUP>.0<SUP>4,57</SUP>.0<SUP>5,14</SUP>.0<SUP>6,36</SUP>.0<SUP>7,12</SUP>]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(2R)-octan-2-yl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.18,37.116,20.128,32.139,43.151,55.02,59.03,35.04,57.05,14.06,36.07,12]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(2R)-octan-2-yl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.18,37.116,20.128,32.139,43.151,55.02,59.03,35.04,57.05,14.06,36.07,12]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10,61-bis[(1R)-1-methylheptyl]-15,21,24,27,33,38,44,47,50,56-decaoxa-10,61-diazatridecacyclo[32.28.1.18,37.116,20.128,32.139,43.151,55.02,59.03,35.04,57.05,14.06,36.07,12]octahexaconta-1(63),2,4(57),5(14),6,8(66),12,16,18,20(68),28(67),29,31,34,36,39,41,43(65),51(64),52,54,58-docosaene-9,11,60,62-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C72H70N2O14/c1-5-7-9-11-17-43(3)73-69(75)53-39-57-63-65-59-41-55-62-56(72(78)74(71(55)77)44(4)18-12-10-8-6-2)42-60(88-52-26-16-21-47(38-52)83-33-29-79-27-31-81-45-19-13-23-49(35-45)85-57)66(68(62)65)64-58(40-54(70(73)76)61(53)67(63)64)86-50-24-14-20-46(36-50)82-32-28-80-30-34-84-48-22-15-25-51(37-48)87-59/h13-16,19-26,35-44H,5-12,17-18,27-34H2,1-4H3/t43-,44-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPZKAEXJWKCVIG-NDOUMJCMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1186.48270491 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C72H70N2O14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1187.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N(C7=O)C(C)CCCCCC)OC9=CC=CC(=C9)OCCOCCOC5=CC(=CC=C5)O3)C3=C(C=C(C2=C43)C1=O)OC1=CC=CC(=C1)OCCOCCOC1=CC(=CC=C1)O6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC[C@@H](C)N1C(=O)C2=CC3=C4C5=C6C=C7C8=C5C(=C(C=C8C(=O)N(C7=O)[C@H](C)CCCCCC)OC9=CC=CC(=C9)OCCOCCOC5=CC(=CC=C5)O3)C3=C(C=C(C2=C43)C1=O)OC1=CC=CC(=C1)OCCOCCOC1=CC(=CC=C1)O6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1186.48270491 88 2 2 0 0 0 0 0 1 -1