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-5.4695 -6.7795 3.1505 -1.9695 -5.0581 -0.3495 4.2659 3.7328 -2.4695 -6.1226 -6.9695 -7.1965 -7.1965 -6.9695 -6.1226 -0.7795 1.7205 -2.8495 -3.0519 -3.7422 2.0305 -1.8495 -3.6956 -3.0656 -1.1965 -0.9695 -0.1226 1.0305 2.9481 2.2578 5.4385 4.4789 -2.5395 -4.9695 6.9608 6.0012 7.2422 -4.5879 -5.0751 4.0305 4.0305 -3.3495 -5.7795 -4.9695 -6.1832 -6.6705 -7.2245 5.6505 5.6505 6.4605 6 6 5 6 5 5 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 21 22 24 25 40 45 47 48 52 55 57 57 62 62 63 64 65 65 66 66 67 68 69 70 72 73 74 75 76 77 79 80 82 83 85 86 89 90 44 46 53 60 59 61 63 64 67 68 69 70 72 73 74 75 76 77 71 71 79 80 82 83 78 78 81 81 84 84 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C58B003060C1800000000000015400001E00100000000D28C19804320083C000008802215210000200002000000888818800880860328091319420002096008888071889808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabenzyl-30-isopropyl-15-methyl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-15-methyl-9,12,33,36-tetrakis(phenylmethyl)-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,9<I>S</I>,12<I>S</I>,15<I>S</I>,18<I>S</I>,24<I>S</I>,30<I>S</I>,33<I>S</I>,36<I>S</I>,39<I>S</I>)-9,12,33,36-tetrabenzyl-15-methyl-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.0<SUP>3,7</SUP>.0<SUP>18,22</SUP>.0<SUP>24,28</SUP>]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabenzyl-15-methyl-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-15-methyl-9,12,33,36-tetrakis(phenylmethyl)-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,9S,12S,15S,18S,24S,30S,33S,36S,39S)-9,12,33,36-tetrabenzyl-30-isopropyl-15-methyl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-pentaquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)/t41-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTINJQXJTHUFRF-IHTIUHOMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1146.59023872 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C64H78N10O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1147.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 256 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1146.59023872 84 10 10 0 0 0 0 0 1 -1