71219134 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 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 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 28 28 29 29 30 30 30 31 31 32 33 34 35 35 35 36 36 36 33 34 12 59 16 67 15 27 28 24 69 27 32 34 11 15 16 18 11 12 14 37 38 39 13 40 15 21 41 17 42 43 22 44 20 45 46 47 48 49 20 23 24 25 50 51 52 53 54 27 55 56 26 57 58 60 61 62 63 64 28 65 66 29 68 30 31 70 71 72 32 73 33 74 35 36 75 76 77 78 79 1 1 1 1 1 1 2 1 1 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 11 15 16 18 1 1 10 11 14 12 37 2 1 12 2 10 13 40 1 1 13 12 21 15 41 2 1 16 3 22 9 44 2 1 19 20 23 24 25 1 1 28 5 26 29 68 1 1 29 28 30 31 73 32 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 9.6801 10.5461 11.4121 7.082 3.6769 7.948 4.3794 9.6801 8.8141 8.8141 9.6801 10.5461 7.948 10.5461 9.6801 7.082 10.5461 5.35 6.216 11.4121 8.8141 5.35 4.384 5.0911 6.216 7.948 6.216 5.35 4.4839 5.35 4.4839 3.5704 3.4013 2.9945 2 8.8141 8.2035 8.602 10.217 11.083 8.3466 7.5495 9.6801 6.6835 7.4805 10.2361 11.083 10.8561 6.6145 5.8175 11.7221 11.9491 11.1021 8.4155 9.2126 4.7394 5.1379 10.217 4.6461 3.8762 5.69 4.9307 4.4923 6.8266 6.428 10.5461 6.216 3.078 4.7939 3.947 4.1739 5.8869 3.4415 2.9513 3.5961 1.9352 1.3834 2.0648 -2.3812 3.9552 -0.5447 0.9553 -0.5447 2.007 0.9553 -3.0393 0.9553 2.4552 1.4552 2.9552 2.4552 2.9552 1.4552 -0.0447 2.4552 0.4553 2.4552 2.9552 2.9552 -0.5447 1.4552 2.7141 3.4212 0.9553 -0.0447 -0.0447 -0.5447 -0.0447 -1.5448 -2.0448 -1.638 -3.2472 -4.1607 -4.2652 3.3052 1.5629 0.8726 3.2652 2.1452 3.4302 3.4302 -0.6647 1.9803 1.9803 -0.0817 0.1453 0.9922 3.4302 3.4302 2.4183 3.2652 3.4922 -1.0197 -1.0197 1.5629 0.8726 4.2652 3.276 3.0697 3.5816 4.02 3.2607 0.8476 1.5379 -1.1648 -0.6647 2.1674 0.4922 0.2653 -0.5817 -1.8548 -1.0316 -4.7792 -4.3107 -3.6486 -4.3301 -4.8819 8 8 8 8 6 6 6 5 5 6 6 8 1 1 8 8 9 10 12 13 16 19 28 32 33 34 32 34 18 37 2 21 3 25 29 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07A3800400000000000000000000000000160000000300000000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A38008815302018081416A0210006500005A000A8A00788EEECEF00000000000000004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,9S,13R,14S,15R)-6-[(E)-2-(2-ethylthiazol-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-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,2S,6S,9S,13R,14S,15R)-6-[(E)-1-(2-ethyl-4-thiazolyl)prop-1-en-2-yl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-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>,2<I>S</I>,6<I>S</I>,9<I>S</I>,13<I>R</I>,14<I>S</I>,15<I>R</I>)-6-[(<I>E</I>)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-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,2S,6S,9S,13R,14S,15R)-6-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-dihydroxy-9-(hydroxymethyl)-1,9,15-trimethyl-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,2S,6S,9S,13R,14S,15R)-6-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-9-(hydroxymethyl)-1,9,15-trimethyl-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,2S,6S,9S,13R,14S,15R)-6-[(E)-2-(2-ethylthiazol-4-yl)-1-methyl-vinyl]-2,14-dihydroxy-1,9,15-trimethyl-9-methylol-5-oxabicyclo[11.3.1]heptadecane-4,16-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H43NO6S/c1-6-23-29-20(15-36-23)12-17(2)21-9-11-27(4,16-30)10-7-8-19-14-28(5,22(31)13-24(32)35-21)26(34)18(3)25(19)33/h12,15,18-19,21-22,25,30-31,33H,6-11,13-14,16H2,1-5H3/b17-12+/t18-,19-,21+,22+,25-,27+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OYHYMZGZNGURTQ-CMJHJANDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.28110926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H43NO6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC(=CS1)C=C(C)C2CCC(CCCC3CC(C(CC(=O)O2)O)(C(=O)C(C3O)C)C)(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC(=CS1)/C=C(\C)/[C@@H]2CC[C@@](CCC[C@@H]3C[C@]([C@H](CC(=O)O2)O)(C(=O)[C@@H]([C@H]3O)C)C)(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 145 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.28110926 36 7 7 0 1 1 0 0 1 -1