25084143 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 27 8 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 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 1 1 10 -1 11 -1 12 -1 13 -1 1 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 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 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 34 34 35 36 36 36 37 37 37 38 38 39 39 40 40 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 57 57 57 59 59 59 60 60 60 66 66 66 67 67 68 68 68 10 11 12 13 56 58 61 62 63 64 65 67 143 22 24 21 27 29 34 30 31 56 124 125 58 126 127 61 128 129 62 66 130 63 131 132 64 133 134 65 135 136 22 23 36 25 69 28 40 44 26 32 70 26 43 71 42 45 28 35 46 72 33 35 73 37 41 74 32 38 48 39 47 49 39 41 52 75 76 77 38 53 54 50 78 51 79 56 80 81 82 55 83 84 58 85 86 87 88 89 90 91 92 57 93 94 61 95 96 97 98 99 100 101 102 59 103 104 60 105 106 107 108 109 110 111 112 113 114 115 62 116 117 63 118 119 64 120 121 65 122 123 67 137 138 68 139 140 141 142 6 6 6 6 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 2 1 1 1 1 1 1 1 1 2 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 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 21 11 22 23 36 1 1 22 10 21 25 69 1 1 23 21 40 28 44 2 1 24 10 26 32 70 3 1 25 22 26 43 71 1 1 26 24 25 42 45 1 1 28 23 27 46 72 1 1 29 12 33 35 73 3 1 30 13 37 41 74 3 1 33 29 47 39 49 2 1 38 31 50 37 78 2 1 39 33 34 51 79 1 1 67 9 66 68 139 1 1 27 11 28 35 29 52 1 1 31 13 38 32 24 48 1 1 34 12 39 41 30 82 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 8.7784 11.0287 13.5417 4.9681 14.6997 6.3278 10.9855 3.5422 17.1413 10.2411 8.8152 7.3875 8.7834 10.172 14.2181 3.4494 14.6612 7.6126 9.5692 2.4934 9.5766 10.8119 9.2905 10.7801 11.7005 11.7005 8.0536 8.3398 6.8486 8.0218 9.5766 10.4955 5.9297 6.8486 7.1347 10.4257 8.308 9.2587 5.9297 9.2967 7.103 12.7002 12.499 10.2435 11.9883 7.6691 4.93 11.1674 5.6418 9.8343 5.1339 6.464 8.3019 7.3551 13.1809 10.1658 7.9762 13.4196 9.414 4.2116 4.4492 14.1806 7.3055 9.9896 3.4157 15.661 16.1416 15.6225 11.2337 11.2095 12.2554 8.5914 6.4195 7.5904 10.0982 10.9522 10.7532 8.9731 6.0469 8.6855 9.0882 6.6682 12.6062 13.2874 12.0454 12.8365 10.0555 10.8343 10.4314 12.582 12.1667 11.3945 7.2884 7.1211 5.0242 4.3428 11.6266 11.584 10.7082 5.048 5.4632 6.2355 10.2716 10.3431 5.5892 4.7986 6.0042 6.0482 6.9239 8.9219 8.2981 7.6819 7.5431 6.7643 7.1671 13.2749 12.5937 8.3569 8.5242 8.9766 8.9052 3.7562 4.5469 10.7108 9.637 14.1424 14.7888 3.1513 3.1277 14.3394 7.1968 8.2188 9.9261 8.9517 2 2.415 15.5669 16.2482 16.4635 16.1524 15.3006 15.0925 17.4393 -0.0341 -3.8504 0.2665 -2.3 0.5028 -5.0864 5.2039 2.2206 3.1558 -0.071 -1.3714 -0.071 1.2294 -5.3557 -1.3281 -1.4673 2.2344 -6.248 6.2009 0.8422 -1.9422 -0.769 -2.8611 0.6904 -0.5146 0.436 -1.974 -2.8611 -0.8008 1.8319 1.8637 1.5775 -0.5464 0.6586 -1.6878 -2.4704 2.7508 2.7508 0.4042 -3.8611 1.5775 0.4583 -1.1166 -3.1642 1.3937 -3.6029 -0.5684 2.3181 -1.504 3.5685 1.0097 -2.4296 3.7508 3.054 1.3352 -4.3557 -4.5546 -0.7261 4.4758 0.6232 -1.4453 1.3574 -5.2963 5.2936 1.2287 2.2566 3.1336 3.9882 -1.5069 1.1377 -0.238 -3.4278 -1.2483 2.2772 -2.9969 -2.7979 -1.944 3.3011 1.013 -3.7572 -4.445 2.0195 -0.1545 0.2592 -1.5393 -1.6366 -3.7551 -3.3522 -2.5734 1.2153 1.9875 1.5722 -3.1135 -3.8928 0.0444 -0.3693 1.9015 2.7773 2.7347 -1.3255 -2.0978 -1.6826 3.129 3.9228 1.4304 1.5312 -2.0137 -2.8894 -2.8454 3.7545 4.3707 3.747 3.6448 3.242 2.4632 1.948 1.5342 -5.0439 -4.2646 4.9153 4.1215 0.2024 0.1017 -5.6624 -5.669 -1.9434 -1.0859 -2.0109 -0.9373 2.7643 -6.7079 -6.3782 6.7079 6.2565 1.2176 0.2271 1.6438 2.0576 2.6036 4.3101 4.5182 3.6664 3.6995 6 5 6 3 5 5 6 3 3 6 6 6 5 21 22 23 24 25 26 28 29 30 33 38 39 67 36 69 44 32 43 45 46 35 41 49 50 51 9 -4 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC00000000100000000000000000000162C58B16204080000000162C40000000001E00100800000FBCE18006020002C002008802255250008000002002000008810800080250120081001400000096009800031C89C09F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cobalt;3-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,19-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-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,19-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-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,4<I>Z</I>,7<I>S</I>,8<I>S</I>,9<I>Z</I>,13<I>S</I>,14<I>Z</I>,17<I>R</I>,18<I>R</I>,19<I>R</I>)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2<I>R</I>)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,19-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-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,19-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-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-1,2,5,7,12,12,15,17-octamethyl-17-[3-oxidanylidene-3-[[(2R)-2-oxidanylpropyl]amino]propyl]-3,6,8,11,13,16,18,19-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-[(1R,2S,3S,4Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,6,8,11,13,16,18,19-octahydrocorrin-21,22,23,24-tetraid-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C48H75N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,31,41-43,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q-4;/b30-19-,39-24-,40-25-;/t23-,26-,27-,28-,29+,31?,41?,42?,43-,45-,46+,47+,48+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VNPRVUGRFMZLRN-ZKVJOSLJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 992.513202 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H75CoN11O8-4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 993.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(C(C([N-]2)C=C3C(C(C([N-]3)C(=C4C(C(C([N-]4)(C5C(C(C1[N-]5)(C)CCC(=O)NCC(C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)C)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N.[Co] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C/1=C/2\[C@H](C(C([N-]2)/C=C\3/[C@H]([C@](C([N-]3)/C(=C\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1[N-]5)(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N)/C)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N.[Co] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 992.513202 68 13 10 3 3 3 0 0 2 -1