54656706 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 17 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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 22 22 23 23 24 25 26 26 27 27 28 28 29 30 31 31 32 33 33 33 30 11 14 15 20 17 21 29 10 17 18 21 26 50 24 29 52 11 12 34 15 35 13 36 37 14 38 39 16 40 41 42 21 43 44 19 45 46 47 20 22 23 24 48 25 49 25 51 27 28 30 53 31 54 33 32 32 55 56 57 58 59 1 1 1 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 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 10 7 12 11 34 2 1 11 2 10 15 35 1 1 14 2 16 13 40 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 2.8602 8.106 10.7071 11.0898 5.4641 14.9501 9.7071 4.6038 14.0783 9 9 8.106 7.2 7.2 9.7071 6.3359 10.7071 9.3244 11.4142 11.4142 5.4679 12.3081 12.3081 13.2142 13.2142 3.7359 3.732 2.8718 14.9462 2.8641 2.0038 2 15.8103 8.8955 8.8955 8.5106 7.7124 6.9909 6.5891 7.2036 9.1702 9.8676 5.9392 6.7362 9.8972 9.0871 8.7516 12.301 12.301 4.6062 13.7499 14.0759 4.2678 2.8742 1.4681 1.4619 16.1224 16.3461 15.4983 1.7224 -1.2747 -1.4472 1.8909 0.2324 -0.7126 0.967 -1.2709 0.7841 0.2599 -0.7401 0.7946 0.2807 -0.7609 -1.4472 -1.2642 0.967 1.8909 0.2599 -0.7401 -0.7676 0.7946 -1.2747 0.2807 -0.7609 -0.7742 0.2257 -1.2776 0.2874 0.7224 -0.7809 0.2191 0.7907 1.1035 -1.5836 1.2644 1.2736 0.8644 0.1746 -1.3809 -1.7572 -2.0461 -1.7407 -1.7376 2.1282 2.4637 1.6536 1.4145 -1.8947 -1.8909 -1.073 1.4041 0.5378 -1.8976 -1.093 0.527 0.255 1.1028 1.3265 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 19 19 20 22 23 24 26 26 27 28 30 31 34 35 16 20 22 23 24 25 25 27 28 30 31 32 32 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 737 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800040000000000000000000000000000000000346080000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527000888010E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040020800000080008004100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>R</I>,4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-8-acetamido-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-<I>N</I>-(3-chlorophenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-acetamido-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aS)-8-acetamido-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(3-chlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26ClN3O5/c1-14(29)26-17-6-9-21-19(11-17)24(31)28(2)20-8-7-18(33-22(20)13-32-21)12-23(30)27-16-5-3-4-15(25)10-16/h3-6,9-11,18,20,22H,7-8,12-13H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NHIGZPDVFBORHG-KAGYGMCKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.1560986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26ClN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NC4=CC(=CC=C4)Cl)N(C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@H](CC[C@@H](O3)CC(=O)NC4=CC(=CC=C4)Cl)N(C2=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.1560986 33 3 3 0 0 0 0 0 1 -1