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7.4142 6.3997 14.1874 4.2116 9.4967 4.4492 3.4157 10.0723 11.355 7.7832 7.6702 12.4147 8.8788 8.769 9.1718 9.7287 10.1889 11.0428 10.8439 10.1391 10.9178 10.5149 7.792 8.4823 12.0612 12.8345 12.8171 13.4405 12.6197 12.1099 11.3965 10.0963 5.3742 9.0558 6.4331 7.0074 6.3171 8.0398 6.0341 6.0781 6.9538 13.2142 12.5908 8.8559 6.6974 5.0242 4.3428 11.7644 11.7995 10.9234 5.048 5.4632 6.2355 5.5892 4.7986 10.3544 10.4258 8.981 8.3572 7.741 7.6022 6.8234 7.2262 10.7944 9.7205 3.7562 4.5469 9.0594 8.988 14.8394 14.0931 6.5897 7.5197 15.1662 14.1667 3.1513 3.1277 2 2.415 10.0088 9.0345 -4.276 -0.3315 -5.0188 0.5384 -2.6682 1.8762 4.9178 -1.7601 -0.4273 -0.4273 0.9054 -5.7814 -1.9967 -5.8848 2.2512 -1.8354 0.4977 5.9148 -2.345 -3.2868 -1.1426 -3.2868 -2.3776 -0.8819 0.0923 -4.2867 -2.8732 0.3531 -3.5899 -4.1528 -2.0843 -1.5769 0.241 1.0788 -1.1752 1.2622 -0.9145 1.5555 0.0597 2.4646 0.3205 -4.1528 2.4646 -4.7814 -2.826 1.5229 1.1718 1.2622 -1.3017 -0.9365 1.9404 -1.8721 0.6652 3.2823 3.4646 2.7678 -5.0188 1.3204 0.2787 4.1897 -1.8134 0.8842 5.0074 -1.8806 -3.2213 -2.8183 -0.6398 -1.1401 -4.1829 -4.8707 -0.4489 -3.3997 -3.2007 -2.3468 -4.1807 -3.7778 -2.9991 -4.7634 -4.3648 -1.9411 -2.1343 -0.3788 0.1179 0.977 1.6904 1.1806 2.003 -0.2156 3.0149 0.7589 -3.5422 -3.9407 -0.3577 -2.4102 -3.2859 -3.2419 1.7916 1.2948 0.2854 1.7042 -0.3237 -0.7374 1.4847 2.3608 2.396 -1.6936 -2.4659 -2.0507 1.086 1.1867 2.8428 3.6367 3.4684 4.0846 3.4608 3.3586 2.9558 2.177 -6.088 -6.0947 -0.142 -0.2428 4.6292 3.8353 -1.8261 -2.5982 -6.4218 -5.8848 2.3434 2.7361 -2.379 -1.3054 0.8731 -0.1173 6.4218 5.9704 6 6 5 6 3 5 5 6 3 6 6 3 19 20 21 22 23 24 25 37 38 39 40 41 27 29 64 30 31 32 34 52 36 53 54 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2030 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 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000000162C58B00000000000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002000008810800080040120080001400000090008800031C89C09F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13,17-tris(3-amino-3-oxo-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>Z</I>,7<I>S</I>,8<I>S</I>,10<I>Z</I>,13<I>S</I>,15<I>Z</I>,17<I>R</I>,18<I>R</I>,19<I>R</I>)-2,7,18-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13,17-tris(3-amino-3-oxopropyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13,17-tris(3-azanyl-3-oxidanylidene-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13,17-tris(3-amino-3-keto-propyl)-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H73N11O7/c1-21-36-24(10-13-30(47)58)41(3,4)28(54-36)18-27-23(9-12-29(46)57)43(6,19-34(51)62)39(53-27)22(2)37-25(11-14-31(48)59)44(7,20-35(52)63)45(8,56-37)40-26(17-33(50)61)42(5,38(21)55-40)16-15-32(49)60/h18,23-27,36-37,40,53-56H,9-17,19-20H2,1-8H3,(H2,46,57)(H2,47,58)(H2,48,59)(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,27?,36?,37?,40-,42-,43+,44+,45+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBCNIQUJZNMVTO-JKCQLSFCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 879.56944371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H73N11O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 880.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(C(C(N2)C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C1N5)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)CCC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C/1=C/2\[C@@]([C@@H](C(N2)/C=C\3/C([C@@H](C(N3)/C(=C\4/[C@]([C@H]([C@@H](N4)[C@]5([C@@]([C@@H](C1N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)N)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 350 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 879.56944371 63 12 9 3 3 3 0 0 1 -1