3081854 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 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 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 35 3 36 3 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 6 12 15 50 16 57 5 6 7 29 8 11 30 13 14 10 31 32 9 33 34 10 15 35 36 37 12 16 17 38 39 40 41 42 43 44 45 20 18 46 19 20 21 22 23 47 24 48 49 51 52 53 54 55 56 25 58 59 26 60 61 27 62 63 28 64 65 66 67 68 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 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 4 5 7 6 29 2 1 5 4 8 11 30 1 1 9 8 10 15 35 1 1 10 7 9 36 37 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 7.6487 2.62 5.8949 5.9167 5.9167 6.7827 5.0227 5.0227 4.1166 4.1166 6.7827 7.6487 7.2827 6.2827 3.1166 6.7666 8.5587 8.5667 9.4347 7.6647 10.3026 8.938 9.9313 11.1667 12.0347 12.8988 13.7667 14.6308 5.9232 5.9232 4.6291 5.4273 5.4273 4.6291 3.8087 3.3822 4.1202 6.7457 7.5927 7.8196 5.7457 5.9727 6.8196 2.5332 3.222 9.092 7.6623 10.703 9.9059 2 9.4762 8.6301 8.3999 9.3932 10.2393 10.4695 5.8877 10.7664 11.5634 12.435 11.638 12.4984 13.2955 14.1671 13.37 14.3187 15.1665 14.9429 -1.2735 0.6191 1.758 -1.2735 -0.2735 -1.7735 -1.8082 0.2611 -0.2527 -1.2943 0.2265 -0.2735 -2.6395 -2.6395 -0.2488 1.268 0.2333 1.2749 1.7716 1.7958 2.2682 2.6395 0.9036 1.7649 2.2616 1.7582 2.2549 1.7516 -2.1235 0.5765 -2.2872 -2.278 0.7309 0.7402 0.2854 -1.7222 -1.9143 -2.9495 -3.1765 -2.3295 -2.3295 -3.1765 -2.9495 -0.4586 -0.8598 -0.0829 2.4157 2.7417 2.7447 0.6215 2.9475 3.1777 2.3316 0.5957 0.3655 1.2116 2.3779 1.2915 1.2884 2.735 2.738 1.2848 1.2818 2.7283 2.7314 1.2158 1.4395 2.2873 5 6 5 6 8 8 8 8 8 8 4 5 9 10 11 11 12 16 17 18 29 30 15 36 12 16 17 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000346080000000000000910000001A00000800000F44A098023206800006008002204200000208002020000088000608880C372286311A827820A5C01508B80780E0FC0FC0000108000800008000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,8S,9R,10aR)-3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6,6-dimethyl-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,8S,9R,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c][1]benzopyran-1-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>R</I>,8<I>S</I>,9<I>R</I>,10<I>a</I><I>R</I>)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10<I>a</I>-tetrahydro-6<I>a</I><I>H</I>-benzo[c]chromen-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,8S,9R,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,8S,9R,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,8S,9R,10aR)-3-(1,1-dimethylheptyl)-6,6-dimethyl-9-methylol-8,9-ditritio-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H40O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h14-15,17,19-20,26-27H,6-13,16H2,1-5H3/t17-,19-,20-/m1/s1/i10T,17T/t10-,17+,19+,20+/m0 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVEVPDCVOXJVBD-FASICABJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.31419363 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H40O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(C)(C)C1=CC(=C2C3CC(CCC3C(OC2=C1)(C)C)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [H][C@@]1(C[C@@H]2[C@@H](C[C@]1([3H])CO)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCCC)O)[3H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.31419363 28 4 4 0 0 0 0 2 1 -1