54656498 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 30 31 31 33 33 33 32 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 55 32 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 8.974 11.575 11.9577 6.332 15.818 10.575 5.4718 14.9462 9.8679 9.8679 8.974 8.0679 8.0679 10.575 7.2038 11.575 10.1923 12.2821 12.2821 6.3359 13.1761 13.1761 14.0821 14.0821 4.6038 3.7398 4.6 15.8142 2.8718 3.732 2.868 16.6783 9.7635 9.7635 9.3786 8.5804 7.8589 7.4571 8.0715 10.0381 10.7355 6.8071 7.6042 10.7652 9.9551 9.6195 13.1689 13.1689 5.4742 14.6179 14.9438 3.7421 5.1357 2.3361 3.7296 16.9903 17.214 16.3662 0.7157 -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 -1.2776 0.2257 0.2874 -0.7809 0.7224 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 -1.8976 0.5378 -1.093 1.3424 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 729 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 00000371E07B3800040000000000000000000000000000000000346080000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527000888010E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00404040000800000080808000100000000000000000 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-(4-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-(4-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>-(4-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-(4-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-(4-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-(4-chlorophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26ClN3O5/c1-14(29)26-17-7-10-21-19(11-17)24(31)28(2)20-9-8-18(33-22(20)13-32-21)12-23(30)27-16-5-3-15(25)4-6-16/h3-7,10-11,18,20,22H,8-9,12-13H2,1-2H3,(H,26,29)(H,27,30)/t18-,20+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NUGPYETZFDKZET-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=C(C=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=C(C=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