5770 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 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 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 38 39 40 40 40 42 42 42 43 43 43 44 44 44 19 28 20 30 25 34 25 30 33 40 38 42 39 43 41 44 16 17 22 21 27 61 13 14 15 45 17 18 46 16 47 48 19 25 49 21 50 51 52 20 53 54 20 55 56 23 24 57 58 24 26 59 60 27 29 31 62 63 64 32 65 35 33 66 33 67 68 69 70 36 37 39 71 38 72 41 41 73 74 75 76 77 78 79 80 81 82 83 84 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 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 13 15 14 45 2 1 13 12 17 18 46 1 1 15 12 19 25 49 1 1 16 10 21 14 50 2 1 19 1 20 15 55 2 1 20 2 19 18 56 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 10.954 12.3536 9.2094 7.9357 12.7071 2.6726 15.6031 16.3102 16.9356 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 14.3114 15.2904 15.644 2 15.9566 14.9368 15.9975 17.6018 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 14.4712 13.8984 2.4588 1.583 1.5412 14.4745 14.5237 15.3991 16.5865 15.8037 15.4086 18.0642 18.0149 17.1395 -2.0697 -0.5153 -2.5737 -1.3999 1.1803 1.9031 -2.0776 1.3136 -0.5862 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 -0.9236 -1.1277 0.5678 2.643 -0.382 -2.8233 2.2634 0.1596 -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 1.3609 -1.3859 3.0601 3.1018 2.226 -2.4102 -3.2857 -3.2364 2.4573 2.8523 2.0696 -0.2535 0.6219 0.5726 8 8 6 6 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 15 16 19 20 21 23 26 26 27 29 31 32 35 35 36 37 38 39 21 27 45 46 25 50 1 2 23 26 27 29 31 32 33 33 36 37 39 38 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F3C000000000000000000000000000001600000003C78C1020000000058B1F400001E00100000000D3CE19E0632CEF3C99400A80324F24C008288202522200899213EECD80D67F6C4B59B96312A67F01DCAE987FAFDFFDEA000010A000240004000061400348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-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 2021.10.14 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-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 2021.10.14 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-(3,4,5-trimethoxybenzoyl)oxy-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 2021.10.14 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-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 2021.10.14 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-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 2021.10.14 (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)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 2021.10.14 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QEVHRUUCFGRFIF-MDEJGZGSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.27338086 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H40N2O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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)C6=CC(=C(C(=C6)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.27338086 44 6 6 0 0 0 0 0 1 -1