58785228 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 17 8 8 8 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 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 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 26 26 27 28 28 29 29 30 30 2 27 25 31 63 25 26 59 7 9 12 13 8 32 33 10 34 35 11 14 11 36 37 15 38 39 40 41 42 43 16 44 45 46 47 17 48 18 19 49 50 51 20 52 21 53 22 54 23 24 25 55 56 57 58 27 28 29 30 60 31 61 31 62 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 14 9 44 16 48 17 2 1 17 16 18 19 52 20 2 1 20 19 53 21 54 22 2 1 22 21 24 23 55 25 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 10.7942 9.9282 6.4641 8.1962 8.1962 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 7.3301 5.5981 7.3301 8.1962 9.0622 7.3301 9.0622 7.3301 8.1962 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 7.8671 5.9081 5.0611 5.2881 8.7331 6.7932 9.5991 6.7932 7.6592 4.095 3.595 2.595 6.595 2.595 -5.405 -6.405 -6.905 -4.905 -6.405 -5.405 -5.405 -4.539 -3.905 -4.905 -3.405 -2.405 -1.905 -1.905 -0.905 -0.405 0.595 1.095 1.095 2.095 3.595 4.095 4.095 5.095 5.095 5.595 -6.2973 -6.9876 -7.38 -7.38 -6.9876 -6.2973 -4.785 -5.405 -6.025 -4.229 -4.002 -4.849 -3.595 -5.4419 -4.595 -4.3681 -3.715 -1.3681 -1.595 -2.4419 -2.215 -0.595 -0.715 0.785 1.6319 1.405 0.5581 2.285 3.785 5.405 5.405 6.905 8 8 8 8 8 8 26 26 27 28 29 30 27 28 29 30 31 31 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3000040000000000000000000000000000000000304000000000000000010000001E00100800000E0C81900032C682C00200880225525000820000212200088800076CC80A2722C2919384700865D415D8D907B0E0C40F00400008000010000080001000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxy-phenyl] hypochlorite IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 hypochlorous acid [2-[[(2E,4E,6E,8E)-3,7-dimethyl-1-oxo-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl]amino]-5-hydroxyphenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] hypochlorite IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl] hypochlorite IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-oxidanyl-phenyl] hypochlorite IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hypochlorous acid [2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxy-phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H32ClNO3/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)28-23-14-12-21(29)17-24(23)31-27/h6,8-9,11-14,16-17,29H,7,10,15H2,1-5H3,(H,28,30)/b9-6+,13-11+,18-8+,19-16+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KJFQIKMHMQQFCS-HPWKXKAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.2070716 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H32ClNO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=C(C=C(C=C2)O)OCl)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=C(C=C(C=C2)O)OCl)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.2070716 31 0 0 0 4 4 0 0 1 -1