60192569 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 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 33 33 33 34 34 35 35 35 15 56 16 18 22 32 35 9 11 16 13 14 22 18 28 54 10 13 36 12 15 37 12 14 38 18 39 40 41 21 42 43 17 19 20 44 23 45 46 24 47 48 26 49 25 24 50 51 52 53 26 27 55 29 30 32 57 58 31 59 60 33 61 34 62 63 64 65 34 66 67 68 69 70 71 72 1 1 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 2 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 9 6 13 10 36 2 1 10 9 12 15 37 1 1 11 6 12 14 38 1 1 12 10 18 11 39 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 3.3947 8.7623 5.3856 10.6002 1.8856 7.2623 8.8346 3.8856 6.5257 5.1267 6.7845 5.3856 8.5589 8.0055 4.2607 7.7623 7.2623 4.8856 6.2678 7.669 8.0621 9.7777 6.0598 6.9259 9.8584 8.9948 10.7588 3.3856 11.5857 10.8324 12.4862 2.3856 11.7329 12.5598 0.8855 6.3057 4.6348 7.0045 5.784 8.564 9.1732 3.8622 4.6592 6.9246 6.2678 5.6512 8.0334 8.206 7.5442 5.4702 5.8077 6.5614 7.3866 3.5756 9.0357 2.8577 3.9682 3.2779 11.1533 11.9482 10.3198 12.6548 13.103 1.8029 2.4932 12.1653 11.3704 13.1608 12.8141 0.8855 0.2655 0.8855 -0.3474 2.01 -3.0454 -0.9844 -3.9114 1.144 -1.111 -2.1794 0.1614 -0.3474 -0.8045 -1.3134 -0.1497 -1.6702 0.1526 2.01 2.8761 -2.1794 2.9806 3.7896 -2.7103 -1.5531 3.9587 4.4587 -2.5916 -3.1741 -3.0265 -3.0454 -2.4642 -4.0238 -2.8991 -3.0454 -4.4587 -3.8964 -3.9114 0.9824 -0.7249 -1.6256 -1.7884 0.4702 -0.066 0.6275 0.6275 2.3561 2.3606 2.9158 4.2912 3.4796 -3.051 3.7671 4.5251 4.9603 4.8736 -1.6424 -3.7928 -0.0374 -3.2575 -3.656 -2.0198 -1.9612 -4.3725 -2.3024 -2.9615 -2.8333 -2.4348 -4.9031 -4.9617 -3.744 -4.4618 -4.5314 -3.9114 -3.2914 8 8 6 5 5 6 8 8 8 8 7 7 9 10 11 12 14 21 22 25 14 22 36 15 38 18 21 26 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07B38000000000000000000000000000001E20000002C4080000580000000800000001E00100800000D28E18006020003C006008802255250008000002002000008810800480A501A00C100154000069600988183BE99828E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,10R,11R)-5-(1-cyclohexenyl)-12-[cyclopentyl(oxo)methyl]-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-<I>N</I>-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbonyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-cyclopentylcarbonyl-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,9R,10R,11R)-5-(cyclohexen-1-yl)-12-(cyclopentanecarbonyl)-6-keto-N-(2-methoxyethyl)-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37N3O5/c1-35-14-13-28-25(32)23-20(16-31)22-15-29-21(24(23)30(22)26(33)18-9-5-6-10-18)12-11-19(27(29)34)17-7-3-2-4-8-17/h7,11-12,18,20,22-24,31H,2-6,8-10,13-16H2,1H3,(H,28,32)/t20-,22-,23+,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FNFXKOVNMHKFFM-IQFVJIFQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.27332129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C4=CCCCC4)C1N2C(=O)C5CCCC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCNC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CCCCC4)[C@H]1N2C(=O)C5CCCC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.27332129 35 4 4 0 0 0 0 0 1 -1