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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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE000000000000000000000000000000000000003060C1830000000000015400001E00000000000C04E198063006830004008002204200000208002020000888000E88880F262284311A833822A4C0119AA80780E0EC0E00000200000840000000040000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.715,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.715,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16<I>a</I>,18,19<I>a</I>,21,23<I>a</I>,26<I>a</I>,28,31,32<I>a</I>,35<I>a</I>,37,39<I>a</I>,40,42<I>a</I>,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.7<SUP>15,105</SUP>.7<SUP>34,54</SUP>.7<SUP>48,72</SUP>.1<SUP>7,99</SUP>.1<SUP>42,64</SUP>.0<SUP>3,8</SUP>.0<SUP>22,27</SUP>.0<SUP>41,46</SUP>.0<SUP>60,65</SUP>.0<SUP>79,84</SUP>.0<SUP>98,103</SUP>.0<SUP>111,115</SUP>.0<SUP>52,136</SUP>.0<SUP>58,138</SUP>.0<SUP>109,122</SUP>]tetratetracontahecta-<I>a</I>(1<I>a</I>),1(15<I>a</I>),2<I>a</I>(3<I>a</I>),3(8),4,5<I>a</I>(6<I>a</I>),6,7<I>a</I>(8<I>a</I>),9<I>a</I>(22<I>a</I>),11<I>a</I>(12<I>a</I>),13<I>a</I>(14<I>a</I>),22,24,26,36<I>a</I>(52),38<I>a</I>(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.715,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.715,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,12,16a,18,19a,21,23a,26a,28,31,32a,35a,37,39a,40,42a,66,69,75,78,85,88,94,97-tetracosaoxa-15,34,72,91-tetrazaheptadecacyclo[89.23.7.715,105.734,54.748,72.17,99.142,64.03,8.022,27.041,46.060,65.079,84.098,103.0111,115.052,136.058,138.0109,122]tetratetracontahecta-a(1a),1(15a),2a(3a),3(8),4,5a(6a),6,7a(8a),9a(22a),11a(12a),13a(14a),22,24,26,36a(52),38a(54),41(46),42,44,48,50,55,57,60(65),61,63,79,81,83,98-triacontaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C116H144N4O24/c1-2-30-106-105(29-1)133-69-57-121-45-33-117-37-49-125-61-73-137-109-89-13-5-14-90(109)82-98-22-10-24-100-84-92-16-6-15-91(110(92)138-74-62-126-50-38-117)83-99-23-9-21-97(81-89)113(99)141-77-65-129-53-41-119(42-54-130-66-78-142-114(98)100)35-47-123-59-71-135-107-31-3-4-32-108(107)136-72-60-124-48-36-120-43-55-131-67-79-143-115-101-25-11-27-103(115)87-95-19-8-20-96-88-104-28-12-26-102(116(104)144-80-68-132-56-44-120)86-94-18-7-17-93(85-101)111(94)139-75-63-127-51-39-118(34-46-122-58-70-134-106)40-52-128-64-76-140-112(95)96/h1-32H,33-88H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HKRMYNDGZPNADV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1978.02040631 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C116H144N4O24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1978.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C(=CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=CC=C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)CC4=CC=C5)OCCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1COCCOC2=CC=CC=C2OCCOCCN3CCOCCOC4=C5CC6=C7C(=CC=C6)CC8=C(C(=CC=C8)CC9=CC=CC(=C9OCCOCCN(CCOCCOC2=CC=CC=C2OCCOCCN2CCOCCOC6=C8CC9=C%10C(=CC=C9)CC9=C(C(=CC=C9)CC9=CC=CC(=C9OCCOCCN1CCOCCO%10)CC6=CC=C8)OCCOCC2)CCOCCO7)CC4=CC=C5)OCCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1977.01705147 144 0 0 0 0 0 0 0 1 -1