74829791 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 27 8 8 8 8 8 8 8 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 -1 10 -1 11 -1 12 -1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 38 38 39 39 39 40 40 41 41 41 42 42 42 43 43 44 44 44 46 46 46 47 47 47 48 50 50 50 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 60 60 60 61 61 61 65 65 65 66 66 66 45 49 58 59 62 63 64 20 25 22 30 37 43 40 48 45 118 119 49 124 125 58 126 127 59 65 128 62 129 130 63 133 134 64 135 136 21 22 28 23 27 29 24 67 25 31 68 26 33 69 32 70 30 34 35 45 71 72 73 74 75 76 77 78 38 42 79 80 37 46 49 81 82 47 83 84 85 86 87 37 39 50 52 40 54 43 53 88 41 89 44 55 90 58 91 92 51 93 48 56 57 94 95 96 59 97 98 51 62 99 100 101 102 103 104 60 105 106 107 108 109 61 110 111 112 113 114 115 116 117 63 120 121 64 122 123 66 131 132 137 138 139 2 2 2 2 2 2 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 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 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 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 20 9 21 22 28 3 1 21 20 23 27 29 3 1 22 10 20 24 67 3 1 23 21 25 31 68 3 1 24 22 26 33 69 3 1 25 9 23 32 70 3 1 26 24 30 34 35 3 1 36 37 39 50 52 3 1 39 36 43 53 88 3 1 40 12 38 41 89 3 1 41 40 44 55 90 3 1 43 11 39 51 93 3 1 30 10 26 38 40 54 3 1 32 25 46 37 11 36 3 1 48 12 44 51 43 101 3 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 6.7687 7.9846 8.2315 3.772 11.6829 1.8405 0.4145 7.9406 5.7592 7.2206 4.2961 5.7266 7.1278 9.9119 2.272 11.9404 0.3218 1.4632 6.5243 6.5396 6.2464 7.8056 5.272 8.7163 4.9787 8.7163 6.2526 7.3887 7.1993 7.773 4.772 4.037 9.4353 9.7051 8.8804 2.8021 3.7438 7.4813 2.8021 6.5396 6.2138 3.772 3.7438 5.2394 7.1217 3.3663 10.3283 4.9461 9.1929 1.8023 4.0045 2.5141 2.0062 8.2162 6.7894 5.2333 4.2865 3.272 11.3172 2.1326 6.369 1.3215 1.3368 6.9446 12.9293 13.5525 8.1132 4.6555 9.287 4.5426 5.6413 6.0441 7.0612 7.9152 7.7162 7.0114 7.7902 7.3873 4.6644 5.3546 10.0015 9.7822 10.2497 9.5079 9.492 8.9822 8.2688 2.2466 6.9686 5.9282 3.8797 3.1894 3.3054 2.9064 2.9504 3.8262 9.7837 10.5256 1.8965 1.2152 3.5661 1.9204 2.3355 3.1078 1.4141 1.7222 8.6367 8.6718 7.7957 7.2267 7.2982 5.8533 5.2296 4.6133 4.4745 3.6957 4.0985 7.6667 6.5928 2.7247 2.4166 5.9317 5.8603 10.5079 9.7616 1.962 1.962 11.7137 0.0237 0 13.4739 12.7321 0.9698 2.035 6.8812 5.9068 13.0676 13.9389 14.0374 0 4.3186 5.7724 2.7098 9.1331 5.9265 10.4708 13.5125 6.8346 8.1674 8.1674 9.5001 2.8133 5.3526 3.5759 7.4203 6.7593 11.8493 14.5094 6.2496 5.3079 7.4521 5.3079 7.7128 6.217 8.687 4.3079 5.7214 5.0048 8.9477 4.4419 6.5104 7.0178 8.8357 9.6735 7.6802 7.4195 9.8568 8.6544 10.1502 11.0593 4.4419 8.9151 11.0593 3.8133 5.7686 8.0536 10.1176 6.0476 7.6581 9.8568 6.7226 9.2599 10.535 11.877 12.0593 11.3625 3.5759 8.2023 10.2519 12.7844 6.7813 10.8573 13.6021 7.5689 6.7869 6.9138 5.3734 7.9549 5.7764 4.4118 3.724 5.195 5.394 6.2479 4.414 4.8168 5.5956 3.8313 4.2298 6.7653 7.5316 9.132 9.4235 9.5717 10.285 9.7752 8.379 10.5977 11.6096 5.0525 4.654 9.3535 6.1845 5.3088 5.3528 7.7573 7.4658 8.2709 7.8573 10.2953 6.9011 6.1288 6.544 9.4439 8.7088 10.0794 10.9555 10.9907 11.4375 12.2314 12.0631 12.6793 12.0555 11.9533 11.5505 10.7717 2.5066 2.5 10.0679 10.803 13.2239 12.43 5.5232 4.7511 3.039 4.1128 6.8432 6.2156 7.2892 7.8652 8.1567 12.2247 12.089 15.0164 14.565 6.4005 6.302 7.1733 3 3 3 3 3 3 3 1 1 3 3 3 3 3 1 20 21 22 23 24 25 26 30 32 36 39 40 41 43 48 28 29 10 31 33 32 35 38 37 52 53 38 55 51 51 -4 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000100000000000000000000162C58B00000000000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002000008810800080040120080001400000096008800031C89C09F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-(ethylamino)-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-(ethylamino)-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-(ethylamino)-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H73N11O7.Co/c1-10-54-37(65)17-18-44(6)28(19-34(51)62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35(52)63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2)40(44)57-42;/h20,25-29,38-39,42H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65);/q-4; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IDGFISSNUAITOT-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.502637 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H73CoN11O7-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 963.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C.[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CCC1(C(C2C3(C(C(C([N-]3)C(=C4C(C(C([N-]4)C=C5C(C(C([N-]5)C(=C1[N-]2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C.[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 292 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.502637 66 12 0 12 3 0 3 0 2 -1