6442003 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 16 16 8 8 8 8 8 8 8 8 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 2 2 2 2 3 4 5 6 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 5 7 8 25 6 9 10 26 21 22 67 68 13 17 21 25 14 18 22 26 15 27 28 16 29 30 19 23 39 20 24 40 19 41 42 20 43 44 45 46 47 48 23 24 31 32 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 33 65 34 66 35 37 36 38 36 69 70 38 71 72 1 2 2 1 1 2 2 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 11 13 17 21 25 3 1 12 14 18 22 26 3 1 15 13 19 23 39 3 1 16 14 20 24 40 3 1 23 15 21 31 65 33 2 1 24 16 22 32 66 34 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 3.7147 12.2264 5.6137 10.3275 2.7489 13.1923 3.9735 4.6806 11.9676 11.2605 3.7147 12.2264 3.2369 12.7042 3.9735 11.9676 2.342 13.5991 2 13.9411 5.1137 10.8275 5.3725 10.5686 3.4559 12.4852 3.3415 2.3234 12.5997 13.6177 6.2385 9.7026 7.1045 8.8366 7.9706 8.8366 7.1045 7.9706 3.9595 11.9816 1.7636 2.5765 14.1775 13.3646 1.8057 1.4142 14.1354 14.5269 2.948 4.0759 12.9931 11.8652 3.9581 3.4063 2.7248 2.5756 1.757 2.0712 11.9831 12.5349 13.2163 13.3656 14.1841 13.8699 6.2385 9.7026 2.5883 13.3528 7.9706 9.3735 6.5676 7.9706 -1.889 1.889 -1.332 1.332 -2.1478 2.1478 -2.8549 -1.6301 2.8549 1.6302 0.0429 -0.0429 1.9914 -1.9914 1.0088 -1.0088 -0.5491 0.5491 0.3906 -0.3906 -0.4659 0.4659 0.5 -0.5 -0.923 0.923 2.986 2.3982 -2.986 -2.3982 1 -1 0.5 -0.5 1 0.5 -0.5 -1 0.389 -0.389 -0.7724 -1.1231 0.7724 1.1231 0.9793 0.1874 -0.9793 -0.1874 -0.5674 -0.923 0.5674 0.923 2.9212 3.6026 3.0508 2.9646 2.6504 1.8318 -2.9212 -3.6026 -3.0508 -2.9646 -2.6504 -1.8318 1.62 -1.62 -2.7466 2.7466 1.62 0.81 -0.81 -1.62 3 3 3 3 8 8 8 8 8 8 11 12 15 16 33 33 34 34 35 37 25 26 19 20 35 37 36 38 36 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00600000000000000000000000000183060C003060C0000000000000010000001A04000800000F0484D800B200800000828802A05200704200002000000888010000C80820328011108020002080000889870888C08FC0000000000000008000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)norbornan-2-ylidene]methyl]phenyl]methylene]-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3<I>Z</I>)-3-[[4-[(<I>Z</I>)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxidanylidene-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxidanylidene-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(3Z)-2-keto-3-[4-[(Z)-[3-keto-7,7-dimethyl-4-(sulfomethyl)norbornan-2-ylidene]methyl]benzylidene]-7,7-dimethyl-norbornan-1-yl]methanesulfonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13-,20-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HEAHZSUCFKFERC-AXPXABNXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.16951039 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H34O8S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2CCC1(C(=O)C2=CC3=CC=C(C=C3)C=C4C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)CS(=O)(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C2(C(=O)/C(=C\C3=CC=C(C=C3)/C=C/4\C(=O)C5(C(C4CC5)(C)C)CS(=O)(=O)O)/C1CC2)CS(=O)(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.16951039 38 4 0 4 2 2 0 0 1 -1