441298 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 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 11 11 11 12 12 12 13 14 14 14 15 16 17 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 10 15 59 13 16 6 7 11 12 10 13 16 9 14 40 9 10 15 17 41 42 19 43 44 45 46 47 18 22 48 49 18 20 23 50 51 21 24 52 53 25 26 54 29 55 56 27 57 28 58 30 60 61 62 63 64 65 66 31 32 34 35 33 67 36 37 68 69 70 71 72 73 38 39 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 11 12 1 1 6 5 13 10 16 2 1 7 5 14 9 40 2 1 8 9 10 15 17 1 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 6.4837 9.6966 9.5318 6.3835 6.2405 7.4615 5.4115 7.7204 5.6871 6.9837 5.771 6.9096 8.7332 4.4718 9.152 7.2027 7.9792 9.5104 6.301 7.9098 10.4763 3.7057 8.9451 5.8315 7.651 8.729 2.766 9.2039 11.1834 6.3614 2 2.5924 12.1493 8.4968 10.1698 5.8919 7.3608 12.8564 12.4081 5.3359 5.6821 5.0728 5.2825 5.3103 6.4489 7.3245 7.3704 3.9968 4.7818 7.9251 7.3615 6.7895 6.7617 8.3084 10.2143 10.9842 3.8134 9.3835 10.3158 5.2119 7.0521 7.4905 8.2499 8.3734 9.2368 9.0846 11.0229 2.3985 1.525 1.6015 1.9818 2.4847 3.203 8.9352 8.0584 8.0584 10.3303 10.7687 10.0094 5.3445 5.6009 6.4394 7.3824 7.9804 7.3392 13.2948 13.2948 12.418 11.8093 12.5686 13.007 3.488 2.2804 -0.723 -0.866 -0.1922 0.6734 0.367 1.6394 1.3282 2.622 -1.0752 -0.9354 -0.1212 0.025 1.4417 -0.2925 2.6053 0.5081 -1.9232 -0.9996 0.2493 0.6677 2.8641 -2.8062 -1.9655 -1.5732 0.3257 3.83 0.9564 -3.6542 0.9685 -0.6591 0.6976 4.5371 4.0889 -4.5371 -3.6193 1.4047 -0.2683 -0.2484 1.9482 1.412 -0.6934 -1.49 -1.3502 -1.3961 -0.5205 -0.3736 -0.512 3.2229 2.6593 -2.3049 -1.5084 -0.5246 -0.3126 -0.1063 1.2783 2.4257 2.2479 -2.8278 -1.805 -2.5644 -2.126 -2.081 -1.9288 -1.0653 1.5553 1.4435 1.367 0.4936 -0.5514 -1.2697 -0.7667 4.9756 4.9756 4.0988 3.49 4.2493 4.6877 -4.2461 -5.0846 -4.8282 -4.2389 -3.5977 -2.9997 0.9663 1.8431 1.8431 -0.4288 -0.8672 -0.1079 5 5 5 6 5 6 7 8 12 16 14 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000304000000000100000000000001A00000800000F048080000200000002008802A052000000000020200000080100004800001608010000400004A00008010388CCF08F80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,5<I>R</I>,7<I>S</I>,8<I>R</I>)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-4-oxidanyl-bicyclo[3.3.1]non-3-ene-2,9-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,5R,7S,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGSZHKRKHXOAMG-HQKKAZOISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.38656014 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H52O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.38656014 39 4 4 0 0 0 0 0 1 6