5288529 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 26 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 -1 11 -1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 26 27 28 28 29 29 30 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 41 41 41 42 42 42 43 43 43 44 44 47 47 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 54 54 54 55 55 55 56 56 56 57 57 58 58 59 59 59 60 60 60 8 9 10 11 32 87 40 45 93 46 94 45 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111 112 113 114 115 116 7.2324 9.2837 2.6694 6.4288 3.0487 5.0286 2 7.2374 7.2692 5.8434 8.6932 8.0296 6.5086 6.4769 5.3052 8.0296 5.3052 9.2314 9.2632 7.7121 5.591 8.9472 5.5593 6.7944 6.7627 8.979 7.7439 4.3876 10.1506 4.3876 10.1506 8.2877 6.2058 3.5917 6.17 8.2439 10.9463 10.9491 7.8674 3.5917 6.6116 3.7182 8.443 11.8697 6.023 2.9223 8.0226 8.5982 8.1779 9.5942 8.7535 8.3331 8.9087 8.4884 9.9047 9.064 8.6436 9.2192 8.7989 10.2152 5.1548 9.3838 5.1209 9.4088 8.5483 5.7756 5.6915 3.3077 2.9997 6.6693 5.8025 5.6706 7.7069 8.5539 8.7808 11.3218 11.4397 10.5709 10.8734 7.43 7.3586 3.6701 7.0419 7.126 4.0022 4.3102 9.6406 8.8803 8.9517 12.3648 11.9454 7.4051 6.0639 2.5553 7.7406 7.6691 9.5386 10.2117 9.6498 9.1908 9.2622 7.7156 8.0511 7.9796 9.8491 10.5222 9.9603 9.5013 9.5727 8.0261 9.3614 8.5383 8.2363 10.1596 10.8327 10.2708 -4.1069 -0.5345 -3.387 -10.3117 -7.7502 -9.2922 -6.3717 -2.782 -5.3793 -4.0806 -4.0806 -2.1485 -5.9811 -2.1803 -4.8094 -5.9493 -3.352 -3.3202 -4.7776 -1.2626 -5.6953 -2.4343 -2.4343 -6.867 -1.2626 -5.6953 -6.867 -4.5553 -3.5742 -3.606 -4.5236 -0.4449 -7.6754 -5.1608 -0.4572 -7.733 -2.9686 -5.1256 0.4625 -3.0005 -8.5893 -6.1528 1.2802 -4.735 -9.3978 -6.7582 2.1875 3.0053 3.9126 2.9156 4.7303 5.6377 6.4554 7.3628 6.3658 8.1805 9.0879 9.9056 10.8129 9.8159 -6.1359 -1.994 -1.9959 -6.1421 -1.0074 -7.229 -8.0216 -4.6097 -5.3448 -0.0897 0.0422 -0.8247 -8.043 -8.2699 -7.423 -3.462 -2.5931 -2.4752 -5.7409 0.902 0.1081 -2.3855 -9.0358 -8.2432 -6.7039 -5.9688 -0.0275 0.8407 1.6345 -5.1083 -4.1197 2.2431 -10.8129 -8.1256 4.3521 3.5583 2.2981 2.8601 3.5331 4.2908 5.0847 5.6933 7.8023 7.0084 5.7483 6.3102 6.9833 7.741 8.5348 9.1434 11.0736 11.3755 10.5523 9.1984 9.7604 10.4334 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 19 28 29 32 12 14 13 16 15 17 18 19 22 21 23 21 28 26 23 30 22 29 26 31 30 31 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2130 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000200000000000000000000162040800204081000000000040818000001E00000800000C1CA19E02028892081200A8032CF2CC008280202502200898213044D808347AC09591845188648000C8D9479CD9339E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphyrin-22,24-diid-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-2-porphyrin-22,24-diidyl]propanoic acid;iron(2+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1<I>S</I>,4<I>E</I>,8<I>E</I>)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7-ethenyl-18-(3-hydroxy-3-oxopropyl)-17-methanoyl-3,8,13-trimethyl-12-[(1S,4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-22,24-diid-2-yl]propanoic acid;iron(2+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferrous;3-[18-(2-carboxyethyl)-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13-trimethyl-7-vinyl-porphine-22,24-diid-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;/t46-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZGGYGTCPXNDTRV-YRJWGCQVSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 852.354921 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C49H56FeN4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 852.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C=O)CCC(=O)O)C(=C3C)CCC(=O)O)C=C.[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 139 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 852.354921 60 1 1 0 2 2 0 0 2 -1