57357424 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 22 22 23 23 24 6 20 21 53 21 12 48 49 6 8 9 25 7 26 10 27 28 11 29 30 31 32 16 17 14 18 13 15 33 19 21 34 15 35 36 22 37 23 38 39 40 41 42 43 44 45 46 47 24 50 24 51 52 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 5 6 9 8 25 2 1 6 1 7 5 26 2 1 12 4 15 13 33 2 1 13 12 21 19 34 2 1 8 5 29 11 14 18 3 1 14 11 35 15 12 36 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 4.5981 7.1962 8.0622 7.1962 3.732 3.732 2.866 4.5981 2.866 2.866 4.5981 6.3301 6.3301 5.4641 5.4641 3.732 2 3.732 5.4641 5.4641 7.1962 3.732 2 2.866 3.732 3.732 2.654 2.2554 5.135 3.176 2.3291 2.556 6.8671 6.3301 6.001 4.9272 4.269 1.4631 4.042 3.1951 3.422 5.7741 4.9272 5.1541 5.7741 6.001 5.1541 7.7331 7.1962 4.269 1.4631 2.866 7.7331 -2.405 5.095 3.595 2.095 -0.905 -1.905 -2.405 -0.405 -0.405 -3.405 0.595 2.595 3.595 1.095 2.095 -3.905 -3.905 1.095 4.095 -1.905 4.095 -4.905 -4.905 -5.405 -0.285 -2.525 -1.8224 -2.5127 -0.715 0.1319 -0.095 -0.9419 2.905 4.215 0.785 2.405 -3.595 -3.595 1.6319 1.405 0.5581 4.6319 4.405 3.5581 -2.4419 -1.595 -1.3681 2.405 1.475 -5.215 -5.215 -6.025 5.405 5 5 1 8 8 5 6 1 8 8 8 8 5 6 8 10 10 12 13 14 16 17 22 23 9 1 11 16 17 4 19 15 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 438 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000D3CE19806320880400600880220D2080082000020000008888100008808203A80111080600026D00108880780C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,8<I>S</I>,9<I>S</I>)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,8S,9S)-3-azanyl-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/t15-,16-,18-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HJVCHYDYCYBBQX-CAMMJAKZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.21474379 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H29NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C=C(C)C=CC(C(C)C(=O)O)N)C(CC1=CC=CC=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](C=C(C)C=C[C@@H]([C@H](C)C(=O)O)N)[C@H](CC1=CC=CC=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.21474379 24 4 4 0 2 0 2 0 1 1