73603992 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 24 25 25 26 26 26 26 27 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 34 35 36 38 38 39 40 40 40 41 41 42 43 44 44 44 45 45 45 46 46 47 47 49 50 50 50 52 52 52 53 53 53 14 16 37 52 35 89 37 48 96 51 53 51 13 17 20 22 27 66 28 38 45 36 39 80 13 14 18 21 15 54 16 55 19 22 23 17 56 25 57 24 58 59 20 60 61 62 63 29 64 65 24 27 33 37 31 35 28 30 34 36 41 32 67 68 69 70 31 39 71 40 44 46 47 72 38 73 74 43 42 75 76 43 42 77 78 48 79 51 81 50 82 83 49 84 85 49 86 48 87 88 90 91 92 93 94 95 97 98 99 1 1 1 1 1 1 2 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 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 14 18 21 1 1 13 8 12 15 54 1 1 14 1 12 16 55 1 1 15 13 22 19 23 2 1 16 1 14 17 56 1 1 17 8 16 25 57 1 1 26 28 34 30 36 2 1 28 10 32 26 67 2 1 32 28 40 44 46 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 9.4608 13.8511 9.4605 14.7171 13.5631 3.6867 5.4187 10.3591 13.7221 4.5361 6.1659 11.253 11.253 10.3591 12.119 9.453 9.453 12.119 11.7539 10.7603 11.253 12.9851 12.3283 12.9851 8.5889 5.351 13.317 4.5397 12.119 6.97 7.7776 3.732 11.7075 6.2816 8.5925 5.3546 13.8511 5.3438 6.9736 3.7356 13.7535 4.5469 7.7848 2.868 3.7248 2.9208 12.1222 13.1521 2.9172 2 4.5508 14.7171 3.6906 10.5169 10.6753 8.833 9.4579 12.5176 11.7205 11.6845 12.3555 10.1651 10.854 11.041 10.6424 14.3288 5.2742 12.429 12.656 11.809 7.7752 11.0916 6.6271 6.7888 5.8559 5.0128 3.1246 3.5258 14.3708 6.1683 7.7872 2.4712 3.2683 4.1215 3.3245 2.385 11.7562 2.379 9.4629 2.3079 1.4619 1.6921 15.0271 15.2541 14.4071 14.18 3.0706 3.6929 4.3105 2.7854 3.2226 -1.233 1.7226 -3.5458 -2.7226 -2.7159 0.1879 0.0555 1.5849 -1.213 1.7226 0.7226 2.2572 0.2226 1.7434 0.7018 2.2226 -0.7017 -0.7213 2.7226 0.7226 -0.7492 1.7226 0.1984 0.1859 -0.8523 0.6502 3.2226 0.1922 0.6627 0.1797 -1.578 0.7815 -0.7363 -0.7488 2.2226 2.0553 -0.7425 -0.755 -1.7913 -1.2192 -1.2068 -0.3236 2.0491 0.6439 -2.5268 -2.6342 1.5786 0.173 -2.2192 3.7226 -3.7226 1.1476 2.7905 1.7457 -0.1482 2.6975 2.6975 -1.3178 -0.8517 -0.8948 -1.3342 3.3052 2.6149 0.1833 1.078 2.6856 3.5326 3.7595 1.2826 -1.5066 0.2667 1.1381 2.4049 2.5796 -0.6497 -1.3384 -1.8484 -1.833 -1.8268 -0.8001 -0.7971 2.5256 2.5225 0.3319 -3.0273 1.8866 -1.853 0.7111 0.4809 -0.3651 3.1856 4.0326 4.2595 -3.6077 -3.725 -4.3426 -3.7202 6 6 5 5 5 5 8 8 8 8 6 8 5 8 8 5 8 8 8 8 8 12 13 14 15 16 17 23 23 25 25 26 27 28 30 30 32 33 35 39 41 47 21 54 1 19 1 57 27 33 31 35 34 41 67 31 39 44 47 43 43 48 48 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1750 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800000000000000000000001200000162C58B003C6081020580000058814000001E00100800000E3CE1980632CE83C00600880224D248008200002122000888010E6CC80A2632C2F19387700866D019D8F947F8FDFFDFA8000202000A00005000040400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-tetraene-10-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1<I>R</I>,12<I>S</I>,13<I>S</I>,15<I>R</I>,16<I>R</I>,20<I>R</I>)-12-ethyl-16-[(1<I>R</I>,12<I>R</I>,19<I>S</I>)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>13,15</SUP>.0<SUP>17,20</SUP>]icosa-2(7),3,5,9-tetraene-10-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-5-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,12S,13S,15R,16R,20R)-12-ethyl-16-[(1R,12R,19S)-12-ethyl-10-methoxycarbonyl-5-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-5-oxidanyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,12S,13S,15R,16R,20R)-16-[(1R,12R,19S)-10-carbomethoxy-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaen-4-yl]-12-ethyl-5-hydroxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]eicosa-2(7),3,5,9-tetraene-10-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C42H46N4O7/c1-5-39-10-7-13-45-14-11-42(37(39)45)26-17-22(29(48)18-28(26)44-32(42)23(19-39)35(49)51-3)30-31-34(53-31)40(6-2)20-24(36(50)52-4)33-41(12-15-46(30)38(40)41)25-9-8-21(47)16-27(25)43-33/h7-10,16-18,30-31,34,37-38,43-44,47-48H,5-6,11-15,19-20H2,1-4H3/t30-,31-,34-,37+,38+,39+,40-,41+,42+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LYIGHNVZRJJMOV-FTYDJIKKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 718.33664982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H46N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 718.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)C6C7C(O7)C8(CC(=C9C1(C8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O)OC)CC)O)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C(=C5)[C@@H]6[C@@H]7[C@@H](O7)[C@]8(CC(=C9[C@@]1([C@H]8N6CC1)C1=C(N9)C=C(C=C1)O)C(=O)OC)CC)O)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 718.33664982 53 9 9 0 0 0 0 0 1 -1