32681 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 8 8 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 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 3 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 22 23 23 24 24 26 26 27 28 28 28 29 29 30 31 31 32 32 34 34 34 35 35 36 36 37 37 37 38 38 39 39 40 40 41 42 44 44 44 45 45 45 46 46 46 19 28 20 30 25 34 25 30 33 37 41 44 42 45 43 46 16 17 22 21 27 63 13 14 15 47 17 18 48 16 49 50 19 25 51 21 52 53 54 20 55 56 20 57 58 23 24 59 60 24 26 61 62 27 29 31 64 65 66 32 67 35 33 68 33 69 70 71 72 36 73 38 74 75 76 77 39 40 42 78 41 79 43 43 80 81 82 83 84 85 86 87 88 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 12 13 15 14 47 2 1 13 12 17 18 48 1 1 15 12 19 25 51 1 1 16 10 21 14 52 2 1 19 1 20 15 57 2 1 20 2 19 18 58 2 1 35 30 73 36 38 74 3 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 10.954 12.3536 9.2094 7.9357 12.7071 2.6726 17.2483 17.9554 18.5808 8.6152 6.1621 9.2698 9.9668 8.2526 9.5891 7.946 9.6372 11.0314 10.6486 11.3746 6.9679 8.3061 6.6589 7.328 8.9114 5.6648 5.3584 11.9313 4.9832 13.0198 4.3492 3.9689 3.6498 8.5317 13.9988 14.665 2 15.644 16.3102 15.9566 16.9356 17.2892 17.6018 16.582 17.6427 19.247 8.6937 10.5282 7.6376 8.2246 9.775 7.3724 10.2503 9.6509 11.6444 11.0451 11.2548 11.5673 8.9201 8.3278 7.5602 6.8022 6.1611 11.8001 12.5372 12.0625 5.1811 4.165 3.5554 8.0758 8.1116 8.9877 14.1926 14.4712 2.4588 1.583 1.5412 16.1164 15.5436 16.1197 16.1689 17.0443 18.2317 17.4489 17.0538 19.7094 19.6601 18.7847 -2.0697 -0.5153 -2.5737 -1.3999 1.1803 1.9031 -1.536 1.8551 -0.0446 2.1163 0.9988 0.1532 0.9273 0.3776 -0.8837 1.3731 1.9154 0.7181 -1.1175 -0.3112 1.581 3.0673 2.5321 3.2752 -1.6191 2.5295 1.5838 -2.2814 3.309 0.2304 1.3521 3.1007 2.1156 -3.309 0.0263 0.772 2.643 0.5678 1.3136 -0.382 -0.5862 1.1094 0.1596 -2.2817 2.805 0.7011 -0.4718 1.5655 0.2992 -0.2417 -1.4752 0.7459 2.008 2.5353 0.8107 1.338 -1.2476 -0.9005 3.1536 3.6869 3.8501 3.6038 0.3788 -2.8874 -2.4127 -1.6755 3.8966 0.7601 3.5626 -2.8888 -3.7649 -3.7292 -0.5626 1.3609 3.0601 3.1018 2.226 1.9025 -0.8444 -1.8686 -2.7441 -2.6948 2.9989 3.3939 2.6111 0.2881 1.1635 1.1142 8 8 6 6 5 5 6 5 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 11 11 12 13 15 16 19 20 21 23 26 26 27 29 31 32 35 38 38 39 40 41 42 21 27 47 48 25 52 1 2 23 26 27 29 31 32 33 33 36 39 40 42 41 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371F07F3C000000000000000000000000000001600000003C78C1020000000058B1F400001E00100000000D3CE19E0632CEF3C99400A80324F24C008288202122200899213EECD80D67F6C4B19B96302A67F01DCAE987FAF9FF9EA000010A000240004000061400348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1<I>R</I>,15<I>S</I>,17<I>R</I>,18<I>R</I>,19<I>S</I>,20<I>S</I>)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)acryloyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SZLZWPPUNLXJEA-LAFLMMDJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.28903092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H42N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.28903092 46 6 6 0 1 0 1 0 1 -1