25244281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 4 -1 1 2 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 30 31 31 31 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 39 40 40 41 41 42 42 43 43 43 17 33 43 33 44 44 11 16 19 22 46 14 21 24 25 52 11 14 15 12 13 17 16 31 18 17 33 23 20 35 23 27 21 34 30 26 32 45 28 30 29 32 27 36 38 29 37 39 47 48 49 50 51 53 54 55 40 56 57 58 59 60 61 62 41 63 42 64 44 65 66 67 68 69 70 71 72 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 35 18 56 40 65 44 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 8.1006 9.434 10.697 13.1449 12.1022 6.7126 5.231 8.1923 6.6795 8.4894 7.5028 7.2058 6.2191 8.7846 9.039 5.9222 8.0299 9.7067 4.6717 9.7067 8.7516 4.6717 4.9686 7.5028 5.8892 3.7182 3.7182 7.1728 6.1862 8.4563 5.6304 4.9356 9.7233 10.5025 10.5052 2.9223 7.7483 2.9223 5.5935 11.4258 2 5.9946 10.1183 12.2243 4.5324 5.847 8.8928 5.1292 5.2654 6.1316 4.4972 6.6811 10.878 10.9959 10.127 10.4295 3.2978 2.4289 2.5469 8.2553 8.1051 7.2412 3.0007 4.9773 11.5015 1.9216 1.5066 6.6108 5.6271 9.6662 10.5426 10.5704 -4.331 -4.066 -2.8807 -0.7379 -2.1209 -1.2041 0.1453 0.1453 1.4948 -1.5326 -1.7965 -2.75 -2.75 -0.5789 -2.3796 -1.8296 -3.3335 -0.3149 -0.6119 0.6716 0.9355 0.9026 -1.5326 2.1532 2.1202 0.6387 -0.3479 3.0737 3.0737 1.8562 -3.5584 1.8562 -3.1087 1.2772 -0.9169 1.2442 3.8915 -0.9534 3.8791 -0.5264 -0.5669 4.7951 -4.7951 -1.1284 -1.9732 0.0757 2.2965 -3.1934 -4.0596 -3.9234 2.2946 0.8749 0.7838 1.6527 1.7706 -1.5323 1.7376 1.6196 0.7508 3.5347 4.3986 4.2483 -1.5684 3.8106 0.089 0.0482 -0.9423 4.8637 5.2945 -5.2194 -5.2472 -4.3709 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 10 10 10 11 12 14 15 16 18 19 19 20 21 22 22 24 24 25 25 26 28 11 16 19 22 14 21 24 25 11 14 15 12 17 18 17 23 20 23 27 21 30 26 32 28 30 29 32 27 29 -2 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07FB800000000000000000000000000000162040810000000000000000000018000001E00100000000C0C819E02028892C99400A80324F24C008280202122200899213044D8082466C0B09184100861F000C8E9871080800E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]-2-propenoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-[11,16-bis(ethenyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxidanidyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl]prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(3-carbomethoxy-12,17,21,26-tetramethyl-4-oxido-11,16-divinyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2,4,6,8(26),9,11,13,15,17,19,21-dodecaen-22-yl)acrylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C35H30N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-14,36-37,42H,1-2H2,3-7H3,(H,40,41)/p-2/b11-10+,22-12?,23-13?,24-12?,25-14?,26-13?,27-14?,32-30? InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KJORBXKQFZXHBW-WHWHIXRESA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.20597001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C35H28N4O5-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2)C=C)C)C(=C5C=CC(=O)[O-])C)C(=O)OC)[O-])C)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C2=CC3=C(C4=C(C(=C(C4=N3)C5=NC(=CC6=C(C(=C(N6)C=C1N2)C=C)C)C(=C5/C=C/C(=O)[O-])C)C(=O)OC)[O-])C)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.20597001 44 0 0 0 1 1 0 0 1 -1