15957458 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 99 100 101 102 103 104 105 106 107 108 109 110 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 11 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 27 27 27 28 29 29 30 31 31 31 32 32 32 33 33 33 34 35 36 36 36 37 38 38 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 55 56 56 57 57 58 58 59 17 23 15 34 18 35 19 81 20 82 28 37 24 29 39 34 35 37 39 40 48 49 15 16 18 60 17 23 20 24 27 21 61 19 62 22 25 21 63 64 65 26 31 32 66 67 28 29 68 69 28 30 70 71 72 73 30 74 33 75 76 77 78 79 80 83 84 85 36 38 86 87 88 40 41 42 43 89 90 44 91 45 92 46 93 47 94 47 95 50 96 97 98 99 100 101 102 103 51 52 53 104 54 105 55 56 55 106 57 58 107 59 108 59 109 110 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 14 15 18 16 60 2 1 15 2 17 14 23 2 1 16 14 20 24 27 3 1 17 1 15 21 61 1 1 18 3 14 19 62 1 1 19 4 22 18 25 2 1 20 5 21 16 63 2 1 28 6 24 26 73 1 1 29 8 25 30 74 1 1 43 39 93 46 96 50 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 99 100 101 102 103 104 105 106 107 108 109 110 5.7251 6.8946 7.5825 8.0589 3.073 4.1213 3.4457 8.1643 8.1806 9.0013 5.3461 6.9395 2.7071 5.7523 5.9042 4.8284 5.0827 6.6762 7.0589 3.9924 4.1204 6.6762 6.5533 4.4457 7.732 5.7523 3.9046 4.8284 7.4572 6.494 6.9738 7.787 6.2665 7.2026 8.5787 6.5327 4.3801 9.1523 7.9055 3.673 8.7297 10.1485 8.6126 9.3034 10.7221 8.3537 10.2995 2 2.4483 9.0608 8.802 10.0268 9.5091 10.7339 10.4751 9.2241 11.2229 9.9549 10.961 6.5376 4.5665 7.254 3.4969 3.5011 3.9846 6.9352 7.0412 8.1065 8.2866 4.1418 3.3317 3.6673 4.9494 8.0573 7.5727 7.1343 6.375 7.9475 8.3859 7.6265 8.3689 2.5768 6.8702 6.1255 5.6628 6.0724 6.1174 6.9931 4.1809 3.411 8.1121 10.4104 9.2114 9.0414 11.3397 7.7549 10.6552 2.4384 1.5616 1.5616 1.8494 2.2878 3.0472 8.2032 10.1872 11.3328 8.6234 11.8199 9.7921 11.4011 -6.4496 -4.8401 -3.9877 -2.6412 -3.793 -1.0102 -2.6412 -0.2292 -6.0004 -2.9942 0.2145 0.9955 0.404 -3.9478 -4.9783 -3.5651 -5.6187 -3.5651 -2.6412 -4.1864 -5.2201 -1.7173 -5.8039 -2.6412 -1.8995 -1.3346 -3.1824 -1.7173 -0.9363 -0.6615 -0.6065 -1.4197 0.3123 -5.7915 -3.9006 -6.5339 -0.0443 -4.7197 0.7367 0.6628 -5.626 -4.6325 1.4438 -6.4451 -5.4516 2.4097 -6.3579 1.1111 -0.5619 3.1168 4.0828 2.858 4.7899 3.5651 4.531 5.7917 5.2562 6.5339 6.2643 -4.273 -6.294 -3.3404 -4.559 -5.1899 -5.8251 -6.2923 -5.4213 -2.3936 -1.6224 -2.6096 -2.9451 -3.7552 -1.1092 -1.092 -0.767 -0.0076 -0.446 -2.0186 -1.2592 -0.8208 -2.1043 -4.1647 0.4533 0.916 0.1712 -6.1186 -6.9943 -6.9493 1.0184 1.2247 -5.6801 -4.0705 1.2833 -7.0071 -5.3975 2.5702 -6.8658 1.5495 1.5495 0.6727 -0.4015 -1.1608 -0.7224 4.2432 2.2591 3.4046 5.9453 5.0888 7.1322 6.701 5 5 3 5 5 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 16 17 18 19 20 28 29 38 38 41 42 44 45 50 50 51 52 53 53 54 55 56 57 58 60 2 27 61 3 4 5 6 8 41 42 44 45 47 47 51 52 53 54 55 56 55 57 58 59 59 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000004800000000003060C18200001A2000C15400001E00000800000F54E198063208C30006008802A0D20802020000240000088801C808C80B363680353C83710025E0011BA987CAECFCCFC000020000100000C200061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)prop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)-1-oxoethoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthalenyl)-1-oxoprop-2-enoxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(<I>E</I>)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)ethanoyloxy]-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetoxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-15-[(E)-3-(2-naphthyl)acryloyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H51NO12/c1-26-32(56-35(50)20-18-28-17-19-29-13-11-12-16-31(29)21-28)23-46(54)41(58-42(53)30-14-9-8-10-15-30)39-44(5,33(49)22-34-45(39,25-55-34)59-27(2)48)40(52)38(37(26)43(46,3)4)57-36(51)24-47(6)7/h8-21,32-34,38-39,41,49,54H,22-25H2,1-7H3/b20-18+/t32-,33-,34+,38+,39-,41-,44?,45-,46+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOVNUYGXRMBFOY-DUGXMWLTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.34112606 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H51NO12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC6=CC=CC=C6C=C5)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C2[C@H](C(=O)C3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC6=CC=CC=C6C=C5)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.34112606 59 9 8 1 1 1 0 0 1 -1