9939627 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 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 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 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 33 34 34 35 35 35 36 36 36 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 17 74 26 33 39 37 41 38 42 43 46 103 47 104 46 47 16 66 67 26 29 75 38 87 88 15 18 21 48 16 49 50 17 51 19 52 23 24 53 20 54 55 22 26 56 25 57 58 27 28 59 60 61 62 63 64 65 30 32 68 69 70 71 72 73 31 76 77 33 78 35 36 38 34 79 37 37 80 81 82 83 84 85 86 40 89 90 42 91 92 93 94 95 96 97 98 99 100 45 46 101 47 102 1 1 2 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 14 15 18 21 48 1 1 16 11 15 17 51 1 1 17 1 19 16 52 2 1 20 19 22 26 56 1 1 44 46 101 45 102 47 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 7.4651 10.0632 3.135 1.403 13.5273 4.8671 5.3001 9.6302 6.1661 8.7642 6.5991 10.9292 14.3933 4.8671 5.7331 6.5991 7.4651 4.001 8.3312 9.1972 4.8671 9.1972 4.001 3.135 4.001 10.0632 10.0632 8.3312 11.7953 4.001 12.6613 3.135 3.135 2.269 13.1613 12.1613 2.269 13.5273 4.001 4.001 0.5369 4.8671 5.7331 7.0321 7.8982 6.1661 8.7642 5.404 5.3346 6.1316 6.0622 8.0021 4.001 8.7297 7.9326 9.1972 5.4776 5.0791 9.7341 3.381 4.001 4.621 3.445 2.5981 2.825 7.136 6.0622 9.7532 10.6002 10.3732 8.0212 7.7942 8.6412 6.9282 10.9292 12.1938 11.3967 4.538 3.135 1.732 13.6982 13.4713 12.6244 11.6244 11.8513 12.6982 14.9303 14.3933 4.2131 4.6116 3.789 3.3905 0.2269 0 0.8469 5.0791 5.4776 6.0431 6.27 5.4231 7.0321 7.8982 4.7631 10.1671 1.0369 3.5369 6.5369 5.5369 0.5369 9.5369 14.0739 13.5739 12.5739 15.0739 3.5369 2.0369 2.0369 2.5369 2.0369 2.5369 2.0369 2.0369 2.5369 2.0369 3.5369 1.0369 1.0369 2.5369 4.0369 2.5369 0.5369 0.5369 2.5369 5.0369 2.0369 3.5369 5.5369 4.0369 2.903 1.1709 5.0369 1.5369 7.0369 8.0369 5.0369 8.5369 10.0369 14.0739 13.5739 13.5739 14.0739 2.8469 1.562 1.562 2.8469 1.7269 2.6569 3.0119 3.0119 2.6569 3.4293 4.1195 1.3469 1.0369 0.4169 1.0369 3.0739 2.8469 2 3.8469 3.8469 0 0.2269 1.0739 1.0739 0.2269 0 0.7269 1.4169 3.0119 3.0119 5.3469 2.9169 3.7269 2.593 3.4399 3.213 1.4809 0.634 0.8609 1.7269 2.6569 6.4543 7.1446 8.6195 7.9293 5.5739 4.7269 4.5 7.9543 8.6446 9.5 10.3469 10.5739 14.6939 12.9539 13.7639 13.8839 5 6 6 6 8 8 8 8 8 8 14 16 17 20 25 25 30 32 33 34 15 11 1 19 30 32 33 34 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 836 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3C00000000000000000000000000000000000000300000000000000000010000001E00100800000F3CE19806320E82C00600880221D218000208002020000888810E88C80F363A84F11A867822A5D6118AB987BAC9F09EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-nonanamide;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-2-butenedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,4<I>S</I>,5<I>S</I>,7<I>S</I>)-5-amino-<I>N</I>-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(<I>E</I>)-but-2-enedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-but-2-enedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5S,7S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanylidene-propyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-4-oxidanyl-2-propan-2-yl-nonanamide;(E)-but-2-enedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S,5S,7S)-5-amino-N-(3-amino-3-keto-2,2-dimethyl-propyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-pelargonamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H53N3O6.C4H4O4/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RSFGNDXWVZPKJA-KVBHIGNWSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.40439502 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H57N3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 667.40439502 47 4 4 0 1 1 0 0 2 -1