25102761 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 9 9 9 8 8 8 8 8 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 1 1 1 1 1 1 1 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 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 24 25 26 26 26 27 28 28 28 29 29 29 30 30 31 31 32 32 33 34 35 36 36 37 37 38 39 41 41 41 41 17 27 15 56 33 66 42 72 42 16 22 26 24 34 61 38 40 40 68 69 40 70 71 15 17 18 19 16 20 21 43 24 44 22 45 46 23 27 25 47 48 23 49 50 51 52 32 25 31 28 53 54 33 29 30 55 30 57 58 59 60 34 36 35 62 35 37 63 38 64 39 65 39 67 42 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 14 15 17 18 19 1 1 15 5 14 16 20 1 1 16 9 15 21 43 1 1 17 4 24 14 44 2 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 4.9446 3.5786 3.9446 2.7095 5.9191 0.5381 6.1767 5.3107 4.5124 4.5432 8.5032 9.953 8.4074 4.0682 4.9343 4.9343 3.7031 3.8652 3.2022 5.6256 4.0682 3.7815 3.2022 4.4953 5.4155 4.7203 2.3083 3.9771 3.6681 2.999 6.0242 2.3083 1.4022 5.4862 1.4022 7.0416 5.9282 7.5047 6.9443 8.9545 4.4446 5.3107 5.3593 3.446 3.2704 4.4568 6.1949 5.9753 4.4668 3.6697 3.5899 3.1751 5.2951 5.0488 4.4971 6.1311 4.2156 3.2864 2.4732 2.7667 4.0597 2.3154 0.8665 7.3768 5.581 0 7.2198 10.2328 10.2922 8.6872 7.7884 6.7136 0 0.366 1.732 8.5772 10.1947 9.4969 0.866 2.366 11.012 7.0374 6.5891 5.6414 4.8597 9.5211 10.0211 11.0211 8.5968 9.891 10.0211 9.3216 11.5211 10.6866 11.0211 8.0139 8.3609 11.9901 9.4864 12.6593 13.6103 12.8672 7.5959 11.5557 10.0003 6.7796 11.0419 7.5513 5.8622 6.6444 5.7941 5.6967 0.866 1.366 11.7572 7.7866 10.0662 10.0762 9.076 9.8336 11.996 11.996 11.2763 10.5577 11.7579 12.5159 12.997 10.7773 13.9014 14.0989 13.1957 12.2923 6.6493 12.1757 11.354 8.0729 5.3485 9.8048 5.2387 5.0882 6.1604 4.3064 4.894 1.176 8 8 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 14 15 16 17 19 19 23 24 25 27 31 31 32 33 34 36 37 38 24 34 18 5 43 44 23 27 32 25 31 33 34 36 35 35 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9800000000000000000000018000001624000003C60C1820000160058F1F400001F00100800000F7CE19E1631CEF3C99600A80324F26C048288212122200899203EEC980F26E2C6B19B87782BE5D011DBF807F0F0FF0FA0008140001A4000D08106900034A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>S</I>,2<I>S</I>,13<I>R</I>,21<I>R</I>)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0<SUP>1,13</SUP>.0<SUP>2,21</SUP>.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>.0<SUP>19,25</SUP>]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-bis(oxidanyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H29N5O3.C2HF3O2/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13;3-2(4,5)1(6)7/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);(H,6,7)/t20-,24+,26+,27-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPXURMNJMHNQSI-CLMZAUNVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.21990356 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H30F3N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 170 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.21990356 42 4 4 0 0 0 0 0 2 -1