10431286 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 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 29 29 29 30 30 30 6 11 15 50 17 21 22 5 6 7 31 8 10 32 13 14 9 33 34 11 15 12 35 36 12 37 18 19 38 39 40 41 42 43 16 17 20 18 44 45 46 47 21 24 25 23 48 49 26 51 52 27 53 28 54 29 55 56 28 57 58 30 59 60 61 62 63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 7 6 31 2 1 5 4 10 8 32 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 7.8582 9.6063 6.2712 9.6583 9.6503 8.7562 10.5937 8.7403 11.5334 10.5771 7.8742 11.525 8.2529 9.2529 8.7403 7.8742 7.0082 7.0082 12.3852 7.665 6.6763 5.2927 4.6249 8.2858 6.2398 3.6464 7.8711 6.8412 2.9785 2 9.655 9.6339 10.991 10.1928 12.1434 11.7469 10.5652 8.7886 7.9408 7.7172 9.791 9.5608 8.7148 6.4713 12.069 12.9185 12.7014 5.524 4.7663 9.6063 4.3936 5.1512 8.9017 5.6224 3.8776 3.12 8.237 6.5864 2.7472 3.5049 2.1279 1.3933 1.8721 2.2513 -0.7902 -0.9573 2.2582 1.2166 2.779 2.8079 0.7098 2.2654 0.6525 1.2098 1.1805 3.6431 3.647 -0.2902 -0.7902 -0.2902 0.7098 0.6705 -1.7621 -1.8651 -0.7511 -1.4954 -2.5908 -2.8041 -1.2892 -3.5396 -3.647 -2.0335 -1.8273 3.1082 0.3668 3.2839 3.2808 2.1546 2.8475 0.0326 3.9552 4.1788 3.331 3.339 4.1851 3.9549 1.0198 0.1372 0.3543 1.2038 -0.1759 -0.4235 -1.4102 -2.0707 -1.823 -2.5194 -2.8612 -0.7139 -0.9615 -4.0401 -4.2122 -2.6088 -2.3611 -1.2206 -1.6994 -2.434 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 8 8 11 15 16 16 17 20 20 21 24 25 27 17 21 31 32 11 15 18 16 17 20 18 21 24 25 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A300000000000000000000000000000016000000034608100000000005891FC00001E00000800000D4CC19E0432C6F30C1600A0032462440082882021222008D8203E6C980C27E2C6B19B867828E7C01DC8F807B0F0FF0EA800020A000A00005000041400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),2,4,6,8,11,19-heptaen-2-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16<I>R</I>,21<I>R</I>)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>.0<SUP>16,21</SUP>]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16R,21R)-15,15,19-trimethyl-10-pentyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,19-heptaen-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (16R,21R)-10-amyl-15,15,19-trimethyl-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),2,4,6,8,11,19-heptaen-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33NO2/c1-5-6-9-14-28-21-11-8-7-10-18(21)24-22(28)16-23-25(26(24)29)19-15-17(2)12-13-20(19)27(3,4)30-23/h7-8,10-11,15-16,19-20,29H,5-6,9,12-14H2,1-4H3/t19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VDJUAFPNHZRTNL-WOJBJXKFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.251129295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1C2=CC=CC=C2C3=C(C4=C(C=C31)OC(C5C4C=C(CC5)C)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCN1C2=CC=CC=C2C3=C(C4=C(C=C31)OC([C@H]5[C@H]4C=C(CC5)C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.251129295 30 2 2 0 0 0 0 0 1 -1