42601330 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 8 8 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 17 23 23 24 60 5 8 10 12 6 11 31 7 16 18 13 14 32 9 33 34 15 17 21 13 35 36 15 37 38 17 39 40 41 42 19 22 23 43 44 20 45 46 47 48 49 20 50 51 52 53 54 55 56 57 58 59 25 61 62 26 27 28 63 29 64 30 65 30 66 67 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 5 8 10 12 1 1 5 4 6 11 31 3 1 6 5 7 16 18 1 1 7 6 13 14 32 3 1 9 8 17 15 21 2 1 14 7 22 19 23 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 11.9031 6.9998 5.4922 9.696 8.8275 7.92 7.9172 9.6715 10.3476 9.7172 8.6735 10.625 8.8218 6.9845 9.35 6.9904 10.915 7.9227 6.0422 6.0451 10.6375 7.4921 6.4922 4.9999 3.9999 3.4923 3.5076 2.4923 2.5076 2 9.338 7.9226 9.2972 9.0858 9.9381 10.3258 8.3217 8.0975 10.7205 11.2435 8.4269 9.2251 9.5298 8.8115 7.3962 6.598 8.5427 7.9244 7.3027 5.4316 5.8315 5.8376 5.434 11.2309 10.8173 10.0442 6.958 7.8069 8.0263 5.1775 4.8976 5.5843 3.7975 3.8223 2.1776 2.2024 1.38 2.052 -2.7727 -1.92 0.571 1.0667 0.5553 -0.4863 1.7524 2.7214 -0.4704 2.0548 0.941 -1.0026 -1.0407 2.7912 1.1148 1.898 1.5553 -0.5029 0.5821 3.6785 -1.9023 -1.9111 -2.7904 -2.7992 -1.9376 -3.6696 -1.9465 -3.6785 -2.8169 1.4185 -1.1063 2.2467 1.5489 -1.0497 -0.3519 2.5653 1.8254 0.3284 0.8977 -1.4806 -1.4735 3.3846 3.0985 1.5834 1.5948 1.5536 2.1753 1.557 -0.3951 -1.086 1.1664 0.4777 3.4987 4.2718 3.8583 -2.217 -2.4364 -1.5875 -1.3858 -3.4019 -2.9973 -1.398 -4.2038 -1.4123 -4.2181 -2.8224 5 3 6 3 5 5 8 8 8 8 8 8 4 5 6 7 9 14 25 25 26 27 28 29 10 11 18 13 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371F07A30000000000000000000000000000001800000003060C1800600000000C10000001E00100000000F04C19804320082C000008802A15210008200002000000888810804880820328091118420086086008888071888C08F80000000000000008000040000200001000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxo-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-N-(phenylmethyl)-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,5<I>R</I>,9<I>S</I>,13<I>S</I>)-<I>N</I>-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxidanylidene-N-(phenylmethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5R,9S,13S)-N-benzyl-14-keto-5,9,13-trimethyl-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H37NO2/c1-24-14-10-21-25(2)12-7-13-26(3,23(30)28-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)29/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,28,30)/t20?,21?,24-,25+,26+,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XXTWNNJUTAYEDM-HLJXVDICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.282429423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H37NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C4(CCCC(C4CCC3(C1)CC2=O)(C)C(=O)NCC5=CC=CC=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CCC3[C@@]4(CCC[C@@](C4CC[C@@]3(C1)CC2=O)(C)C(=O)NCC5=CC=CC=C5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.282429423 30 6 4 2 0 0 0 0 1 -1