643606 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 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 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 13 45 19 26 19 9 11 16 15 21 44 7 8 10 27 11 12 28 9 29 30 15 31 13 19 32 33 34 14 35 36 14 37 38 39 17 18 40 41 18 20 42 43 21 22 23 24 46 25 47 25 48 49 50 51 52 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 7 10 8 27 2 1 7 6 11 12 28 1 1 9 4 8 15 31 1 1 10 6 13 19 32 1 1 13 1 14 10 37 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 9.3042 7.5596 6.286 6.9654 4.5124 7.62 8.317 6.6028 6.2962 7.9393 7.9875 9.3816 8.9988 9.7248 5.3181 6.6564 5.0091 5.6782 7.2616 4.015 3.7086 3.3334 2.6994 2.3191 2 6.882 7.044 8.8784 5.9878 6.5748 5.7226 7.3346 8.6005 8.0011 9.9946 9.3953 9.605 10.1078 10.2708 7.2703 6.678 5.9105 5.1524 4.5113 9.9101 3.5313 2.5152 1.9056 1.3942 6.426 6.4618 7.3379 -2.0697 -2.5737 -1.3999 2.1163 0.9988 0.1532 0.9273 0.3776 1.3731 -0.8837 1.9154 0.7181 -1.1175 -0.3112 1.581 3.0673 2.5321 3.2752 -1.6191 2.5295 1.5838 3.309 1.3521 3.1007 2.1156 -3.309 -0.4718 1.5655 0.2992 -0.2417 0.7459 -0.7467 2.008 2.5353 0.8107 1.338 -1.2476 -0.7988 -0.0173 3.1536 3.6869 3.8501 3.6038 0.3788 -2.201 3.8966 0.7601 3.5626 1.9838 -2.8888 -3.7649 -3.7292 8 8 6 6 6 5 6 8 8 8 8 8 8 8 8 5 5 6 7 9 10 13 15 17 20 20 21 22 23 24 15 21 27 28 31 19 1 17 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C7881000000000058B1F000001E00100800000D3CE19E0632C8F3C99600A80324F24C008280202102200899213864980870F6C0919194600865B000C8C80798D9F39E80000000000200004000060000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,18S,19S,20S)-18-hydroxy-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 (1S,15S,18S,19S,20S)-18-hydroxy-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>S</I>,15<I>S</I>,18<I>S</I>,19<I>S</I>,20<I>S</I>)-18-hydroxy-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 (1S,15S,18S,19S,20S)-18-hydroxy-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 (1S,15S,18S,19S,20S)-18-oxidanyl-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 (1S,15S,18S,19S,20S)-18-hydroxy-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/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLGXFZZNTVWLAY-DIRVCLHFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.19434270 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.19434270 26 5 5 0 0 0 0 0 1 -1