44201958 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 73 74 75 76 77 78 79 80 81 82 83 84 8 8 8 8 8 8 8 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 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 1 1 1 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 18 19 19 21 23 23 24 24 24 25 25 25 26 26 26 28 28 29 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 16 22 26 27 15 20 22 27 31 83 15 17 58 20 24 25 11 13 15 43 19 45 46 14 18 22 44 20 47 48 21 49 50 17 23 51 52 53 27 54 55 21 56 57 29 30 28 59 60 31 61 62 32 33 34 37 38 35 63 36 64 65 66 67 68 69 70 71 72 73 74 75 39 76 39 77 40 78 41 79 80 42 81 42 82 84 1 1 1 1 2 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 1 1 2 1 1 2 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 2 1 1 1 1 1 2 1 1 2 1 1 1 1 10 11 15 13 43 2 1 12 14 18 22 44 1 1 16 1 23 17 51 2 1 19 11 56 21 14 57 1 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 73 74 75 76 77 78 79 80 81 82 83 84 3.5 4.1924 6.7247 8.8766 3.0517 3.138 8.9879 5.5 9.784 7.173 7.3228 4.7247 8.0526 5.5908 6.4659 4 5 4.8553 7.3228 8.9044 6.4568 3.7588 3.5 10.6358 9.8119 3.3991 4.0619 11.5154 2.5 4 8.9601 2.6057 4.0078 2.7903 2 3.5 12.3672 11.5432 2.5 13.2468 12.4228 13.2746 7.7275 5.2808 7.8267 6.7045 7.6675 8.4642 5.1922 5.9893 4.31 5.5826 4.8923 5.4466 5.1415 7.8598 6.4568 5.1226 11.0209 10.2242 10.04 10.4192 2.19 4.62 8.7319 8.3527 2.9832 2.1139 2.2283 4.4997 4.3853 3.516 2.2984 2.4129 3.2822 1.38 3.81 12.3499 11.0151 2.19 13.7749 12.4401 9.5333 13.82 -0.3446 3.4718 -3.3014 -0.5805 1.3284 2.0977 -4.579 -2.0766 -2.0558 -1.6284 -0.6199 0.8801 -2.1041 0.3801 -2.3355 -1.2106 -1.2106 1.8716 0.3801 -1.5801 0.8801 0.6213 -2.0766 -1.5319 -3.0554 4.0806 2.4804 -2.0076 -2.0766 -2.9427 -3.5794 4.6893 4.8739 3.2872 -2.9427 -3.8087 -1.4837 -3.0072 -3.8087 -1.9594 -3.4829 -2.959 -1.351 1.1544 -0.9811 -0.5742 -2.5899 -2.5677 -0.0948 -0.0948 -1.7476 -0.9986 -0.6 1.6852 2.4215 0.6901 1.5002 -2.5685 -1.0461 -1.0683 -3.6319 -2.9308 -1.5397 -2.9427 -3.0029 -3.704 5.1812 5.0668 4.1974 4.4965 5.3658 5.2514 3.6646 2.7953 2.9098 -2.9427 -4.3456 -0.864 -3.3321 -4.3456 -1.6346 -4.1027 -4.8739 -3.254 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 12 16 23 23 28 28 29 30 35 36 37 38 40 41 13 18 23 29 30 37 38 35 36 39 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 916 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3800000000000000000000000000000000000000306000000000000000014000001E00100800000D54E19806320883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A807DFC0A00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[(2S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,6R,8Z,11S)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 2-[(2<I>S</I>,6<I>R</I>,8<I>Z</I>,11<I>S</I>)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[(2S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 2-[(2S,6R,8Z,11S)-6-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]-5,12-diketo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]acetic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H42N2O7/c1-33(2,3)42-30(38)21-27-17-11-10-16-26(20-29(37)35(18-19-36)23-24-12-6-4-7-13-24)31(39)34-22-28(41-32(27)40)25-14-8-5-9-15-25/h4-15,26-28,36H,16-23H2,1-3H3,(H,34,39)/b11-10-/t26-,27+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPRMAVMOQLKVPF-HXDMSGSSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.29920168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H42N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)CC1CC=CCC(C(=O)NCC(OC1=O)C2=CC=CC=C2)CC(=O)N(CCO)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)C[C@@H]1C/C=C\C[C@@H](C(=O)NC[C@@H](OC1=O)C2=CC=CC=C2)CC(=O)N(CCO)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.29920168 42 3 3 0 1 1 0 0 1 -1