4971 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 73 74 75 76 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 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 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 28 29 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 41 41 42 42 39 75 40 76 39 40 17 20 50 18 19 51 11 15 13 16 11 12 21 13 14 22 23 15 31 23 16 34 28 29 24 28 25 30 27 29 26 30 32 43 44 33 45 46 47 26 35 27 36 37 38 48 49 52 53 54 55 39 56 57 40 58 59 60 61 62 63 64 65 66 67 68 41 69 42 70 71 72 73 74 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 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 73 74 75 76 8.0511 2.4934 6.6561 3.5422 10.4702 8.9684 8.9349 7.465 8.4344 5.9297 8.133 9.4355 6.8974 5.9297 9.7704 6.8974 11.0377 9.7704 8.1665 11.0712 7.8416 5.1339 7.1653 12.0071 9.469 12.0071 8.4678 10.7381 7.1988 10.7715 10.0111 8.2427 4.2116 5.0637 12.8028 10.0618 12.8056 7.7971 7.65 3.4157 13.7262 8.1041 7.3255 7.4137 5.5892 4.7986 6.7269 11.1746 6.7626 9.8506 8.9603 11.2013 10.5181 10.368 9.5041 8.7588 8.6706 3.7562 4.5469 4.7537 4.5268 5.3737 13.1783 13.2962 12.4273 9.5624 10.4293 10.5611 12.7299 7.1909 14.2212 13.8019 7.6882 8.7103 7.6836 2 5.2734 -0.2026 4.2467 1.1759 -1.1411 -2.5106 0.2284 -1.1411 1.8306 -0.6405 0.8629 1.8306 -0.3727 -1.6417 0.8964 -1.9096 -0.3392 -3.1116 -3.1451 -1.8761 2.636 -0.0351 0.595 -0.607 -4.0793 -1.6082 -4.0793 0.595 -2.8438 -2.8438 2.6483 3.552 -0.4216 -2.1417 -0.0014 -4.8847 -2.2102 -4.821 4.3574 0.1839 -1.8197 -5.7728 2.9795 2.1873 0.3857 0.4865 1.0334 1.0353 -3.2844 -1.1627 -1.8907 -3.2906 2.2915 3.1553 3.0052 3.2085 4.0006 -0.8423 -0.9431 -1.6048 -2.4517 -2.6786 -0.4947 0.3741 0.492 -5.2522 -5.3841 -4.5172 -2.8256 -4.6908 -2.1929 -1.2043 -6.2326 -5.903 5.7728 0.1728 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 11 13 15 16 17 17 18 18 19 19 20 20 24 25 17 20 18 19 11 15 13 16 23 23 28 29 24 28 25 30 27 29 26 30 26 27 0 Compound Canonicalized 5 2011.04.04 1 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 562.65816 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 562.258006 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 562.258006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C34H34N4O4 InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 ZCFFYALKHPIRKJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 4.6 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 6 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 8 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 1010 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 132 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371F07FB800000000000000000000000000000162C58B0000000000000000000001FE00001E00100800000C08819E0032C8B2C99200A80324F24C00828020210220089921306498082072C0D0D1846408649000C8C80798D9F39E80000000000000000000000000000000000000000000 42 0 0 0 0 0 0 0 1 1001