59044167 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 16 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 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 7 7 8 8 8 8 9 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 24 24 24 25 25 25 26 27 27 27 28 28 29 29 29 30 30 31 32 33 34 34 34 32 33 10 59 13 60 12 22 24 22 31 33 12 13 15 16 10 12 17 35 11 36 14 19 37 20 38 18 39 40 41 42 43 44 45 46 47 48 49 21 50 51 52 53 54 22 55 56 23 57 58 26 27 25 28 61 26 62 63 64 65 66 67 29 30 68 69 70 31 71 32 72 34 73 74 75 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 9 10 12 17 35 3 1 10 2 11 9 36 2 1 11 10 14 19 37 3 1 13 3 8 20 38 3 1 24 5 25 28 61 1 1 23 21 27 26 64 25 2 1 28 24 29 30 71 31 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 12.2799 2.5369 6.001 3.403 7.7331 8.5991 12.1107 5.135 4.269 3.403 3.403 4.269 6.001 4.269 4.4279 5.3938 4.769 5.135 2.5369 6.8671 6.001 7.7331 6.8671 8.5991 8.5991 7.7331 6.8671 9.4651 9.4651 10.3312 11.1972 11.3017 12.7799 13.7744 4.8679 3.403 3.403 6.538 3.8705 4.6675 4.8663 3.9895 3.9895 5.9927 5.5543 4.795 4.232 5.079 5.3059 5.5335 4.7365 2.2269 2 2.8469 7.2656 6.4685 5.6025 6.3996 2 5.691 8.5991 8.8112 9.2097 7.7331 7.4871 6.8671 6.2471 10.0851 9.4651 8.8451 10.3312 10.841 13.7096 14.391 13.8392 1.2795 0.077 0.077 1.577 0.077 1.577 -0.3297 1.577 0.077 -0.423 -1.423 1.077 1.077 -1.923 2.2841 2.543 -0.789 -1.423 -1.923 1.577 -1.923 1.077 -1.423 -0.423 -1.423 -1.923 -0.423 0.077 1.077 -0.423 0.077 1.0716 0.4134 0.3089 0.2375 0.197 -2.043 0.767 -2.3979 -2.3979 2.7226 2.7226 1.8457 2.3825 3.1418 2.7034 -1.099 -1.3259 -0.479 -0.948 -0.948 -1.386 -2.233 -2.4599 2.052 2.052 -2.3979 -2.3979 -0.233 -0.4599 0.197 -2.0056 -1.3153 -2.543 -0.423 0.197 -0.423 1.077 1.697 1.077 -1.043 1.4864 -0.3077 0.2441 0.9255 8 8 8 8 3 6 3 3 6 8 1 1 7 7 9 10 11 13 24 31 32 33 31 33 17 2 19 3 28 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3800400000000000000000000000000160000000000000000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F0A0610A38008815102018081416A0210002500005E000A8A00788EEE4AF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,13<I>E</I>,16<I>S</I>)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(<I>E</I>)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,13E,16S)-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(oxidanyl)-1-oxacyclohexadec-13-ene-2,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,13E,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11+,18-13+/t17?,19?,22-,23?,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XOZIUKBZLSUILX-JHGKNHJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.27054458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H41NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCCC(=CCC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC/C(=C/C[C@H](OC(=O)CC(C(C(=O)C([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.27054458 34 5 2 3 2 2 0 0 1 -1