71219188 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 16 9 8 8 8 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 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 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 29 29 29 31 31 32 32 32 33 33 34 35 37 37 37 35 36 26 13 66 17 71 16 28 30 30 36 37 34 36 12 13 15 38 12 16 17 21 39 40 14 41 16 23 42 19 43 44 24 45 20 22 26 27 20 46 47 48 49 50 51 52 25 29 53 54 55 56 30 57 58 28 59 60 61 62 63 64 65 31 67 68 69 70 32 33 72 73 74 34 75 35 76 77 78 79 1 1 1 1 1 1 1 2 1 1 2 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 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 2 1 1 1 1 10 12 15 13 38 2 1 11 12 16 17 21 1 1 13 3 10 14 41 1 1 14 13 23 16 42 2 1 17 4 11 24 45 3 1 18 20 22 26 27 1 1 22 18 29 25 53 2 1 28 6 25 31 67 1 1 31 28 32 33 75 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 73 74 75 76 77 78 79 2.9013 3.6769 9.6801 10.5461 11.4121 7.082 7.948 2.9945 4.3794 8.8141 9.6801 8.8141 9.6801 10.5461 7.948 10.5461 9.6801 5.35 7.082 6.216 10.5461 5.35 11.4121 8.8141 6.216 4.384 5.0911 6.216 4.4839 7.948 5.35 4.4839 5.35 4.4839 3.5704 3.4013 2 8.8141 8.2035 8.602 10.217 11.083 8.3466 7.5495 9.6801 6.6835 7.4805 6.6145 5.8175 10.2361 11.083 10.8561 5.35 11.7221 11.9491 11.1021 8.4155 9.2126 6.8266 6.428 4.6461 3.8762 5.69 4.9307 4.4923 10.217 6.216 4.1739 3.947 4.7939 10.5461 4.7939 3.947 4.1739 5.8869 3.4415 1.9352 1.3834 2.0648 -2.3812 2.007 3.9552 -0.5447 0.9553 -0.5447 0.9553 -4.1607 -3.0393 2.4552 0.9553 1.4552 2.9552 2.4552 2.9552 1.4552 -0.0447 2.4552 2.4552 2.9552 0.4553 1.4552 2.9552 -0.5447 0.9553 2.7141 3.4212 -0.0447 0.9553 -0.0447 -0.5447 -0.0447 -1.5448 -2.0448 -1.638 -3.2472 -4.2652 3.3052 1.5629 0.8726 3.2652 2.1452 3.4302 3.4302 -0.6647 1.9803 1.9803 3.4302 3.4302 -0.0817 0.1453 0.9922 0.8353 2.4183 3.2652 3.4922 -1.0197 -1.0197 0.8476 1.5379 3.276 3.0697 3.5816 4.02 3.2607 4.2652 -0.6647 1.4922 0.6453 0.4183 -1.1648 0.4922 0.2653 -0.5817 -1.8548 -1.0316 -3.6486 -4.3301 -4.8819 8 8 8 8 6 6 6 5 3 5 6 6 8 1 1 9 9 10 11 13 14 17 18 22 28 34 35 36 34 36 38 21 3 23 4 26 29 31 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 857 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3900400000000000000000000000000160000000300000000000000000018000001F04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A38008815102018081416A0210002500005A00008A00788EEE4EF80000000000000004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,6S,8S,9S,13R,14S,15R)-9-(fluoromethyl)-2,14-dihydroxy-6-[(E)-2-(2-methoxythiazol-4-yl)-1-methyl-vinyl]-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,6S,8S,9S,13R,14S,15R)-9-(fluoromethyl)-2,14-dihydroxy-6-[(E)-1-(2-methoxy-4-thiazolyl)prop-1-en-2-yl]-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,6<I>S</I>,8<I>S</I>,9<I>S</I>,13<I>R</I>,14<I>S</I>,15<I>R</I>)-9-(fluoromethyl)-2,14-dihydroxy-6-[(<I>E</I>)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,6S,8S,9S,13R,14S,15R)-9-(fluoromethyl)-2,14-dihydroxy-6-[(E)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,6S,8S,9S,13R,14S,15R)-9-(fluoranylmethyl)-6-[(E)-1-(2-methoxy-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8,9,15-tetramethyl-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadecane-4,16-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,6S,8S,9S,13R,14S,15R)-9-(fluoromethyl)-2,14-dihydroxy-6-[(E)-2-(2-methoxythiazol-4-yl)-1-methyl-vinyl]-1,8,9,15-tetramethyl-5-oxabicyclo[11.3.1]heptadecane-4,16-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H42FNO6S/c1-16(10-20-14-37-26(30-20)35-6)21-11-17(2)27(4,15-29)9-7-8-19-13-28(5,22(31)12-23(32)36-21)25(34)18(3)24(19)33/h10,14,17-19,21-22,24,31,33H,7-9,11-13,15H2,1-6H3/b16-10+/t17-,18+,19+,21-,22?,24+,27+,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEXPEWBAXMMBIX-PJOONSSOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.27168740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H42FNO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(OC(=O)CC(C2(CC(CCCC1(C)CF)C(C(C2=O)C)O)C)O)C(=CC3=CSC(=N3)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C[C@H](OC(=O)CC([C@]2(C[C@@H](CCC[C@]1(C)CF)[C@@H]([C@H](C2=O)C)O)C)O)/C(=C/C3=CSC(=N3)OC)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.27168740 37 8 7 1 1 1 0 0 1 -1