11343137 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 17 16 8 8 8 8 8 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 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 29 30 30 31 31 32 32 33 33 33 34 34 34 35 35 36 36 36 37 37 38 39 39 39 40 41 41 42 42 43 43 43 44 45 46 47 47 47 48 48 48 49 49 50 50 50 38 49 98 16 17 19 29 20 28 25 67 26 36 27 28 29 40 45 50 25 28 66 27 32 33 30 39 40 17 19 21 18 51 20 22 52 24 53 23 54 55 56 57 58 59 60 25 61 62 27 63 64 26 31 65 30 34 68 35 69 37 38 70 71 72 73 74 75 41 76 77 78 79 42 80 45 81 82 83 47 44 84 43 46 44 85 86 48 46 87 49 88 89 90 91 92 93 94 95 96 97 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 3 19 17 21 2 1 17 3 18 16 51 2 1 18 17 20 22 52 1 1 19 4 24 16 53 2 1 20 5 23 18 54 2 1 25 6 13 23 26 1 1 26 7 25 31 65 1 1 30 15 34 29 68 2 1 31 26 69 35 76 41 2 1 41 35 84 44 48 43 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 3.9769 10.8937 8.4363 8.538 9.7196 7.9875 6.6989 5.812 10.5856 7.6074 11.0246 2.866 8.8536 5.4875 9.2942 7.4358 7.9358 8.8536 7.6946 8.8536 6.4444 9.7977 7.9875 7.1946 7.9875 7.1215 6.1946 9.7196 8.4944 9.3378 6.2555 5.4875 5.0258 10.2248 5.2555 5.7027 4.6215 4.6137 8.4072 10.1376 4.7555 4.6215 3.7555 3.7555 3.732 3.736 10.094 3.0484 10.9374 2 7.1315 9.0732 8.3093 9.5897 6.5253 5.8297 6.3635 9.5933 10.383 10.0021 7.377 7.7755 7.087 7.7773 7.282 9.1636 8.2975 8.7879 6.416 4.4758 4.7394 5.5757 10.5111 10.7748 9.9385 4.9455 5.7567 5.0851 5.6487 4.0846 8.1209 7.8572 8.6935 5.0655 3.1449 3.5434 3.2014 9.4887 9.8567 3.4868 2.61 2.61 11.5427 11.1746 2.31 1.4631 1.69 11.4166 -0.3307 -6.0282 1.0829 -0.4201 3.8243 5.8243 6.2306 -1.6727 5.3243 -1.8809 -3.031 0.4448 5.3243 -0.0417 -2.9555 1.0832 1.9492 2.3243 0.1172 3.3243 1.2137 1.9947 3.8243 -0.7488 4.8243 5.3243 -0.7488 4.8243 -1.4191 -1.9564 4.8243 0.9583 -0.9287 -1.4947 4.8243 6.3178 1.4583 0.4403 -3.4172 -3.4928 3.9583 2.4583 2.9583 3.9583 0.9448 1.9606 -4.4918 4.6654 -5.0291 0.9448 2.2242 1.7446 0.1982 2.8993 1.8284 1.2946 0.599 1.4093 1.7903 2.58 3.932 3.2417 -1.3594 -0.9608 5.9232 5.8613 6.3613 -2.2427 4.2255 -0.6424 -1.4786 -1.215 -2.0446 -1.2084 -0.9447 5.3613 6.9354 6.3718 5.7002 1.1483 -2.8673 -3.7035 -3.9672 3.4214 3.066 2.3757 2.2747 -4.3576 -5.0646 5.1038 5.1038 4.227 -5.1633 -4.4563 1.4817 1.2548 0.4078 -6.3613 6 5 5 5 5 5 5 6 8 8 8 8 8 8 16 17 18 19 20 25 26 30 32 32 37 38 42 45 21 51 22 4 54 6 7 15 37 38 42 45 46 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C004400000000000000000012000000000000003C4000000000000000010000001E06100800000D7EE5D826B2CE83C00604880225D258008208002126400888018E6F890F2637C5B3BBCF702867F619DBE807FAFCFFCE04000142000008100800028400001020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[(3-mercapto-1-oxopropyl)-methylamino]propanoic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2<I>S</I>)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl(3-sulfanylpropanoyl)amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[3-mercaptopropanoyl(methyl)amino]propionic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/b11-9+,19-10+/t20-,21+,25+,26-,27+,31+,34+,35+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ANZJBCHSOXCCRQ-FKUXLPTCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 737.2748936 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H48ClN3O10S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 738.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCS)C)C)OC)(NC(=O)O2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 158 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 737.2748936 50 8 8 0 2 2 0 0 1 -1