71219189 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 16 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 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 4 5 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 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 26 26 27 27 27 28 28 29 29 29 30 30 31 32 34 34 34 32 33 33 34 12 53 15 56 14 22 24 22 31 33 11 14 15 17 11 12 16 35 36 37 13 38 14 18 39 20 40 19 41 42 43 44 45 46 47 48 21 49 50 22 51 52 23 54 55 25 27 26 28 57 26 58 59 60 61 62 63 29 30 64 65 66 31 67 32 68 69 70 71 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 9 11 14 15 17 1 1 10 11 16 12 35 2 1 12 3 10 13 38 1 1 13 12 18 14 39 2 1 15 4 20 9 40 2 1 24 6 26 28 57 1 1 23 21 27 25 26 58 1 1 28 24 29 30 67 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 10.6309 12.1254 2.986 4.352 5.2181 6.9501 6.0841 10.4617 3.486 2.62 2.62 3.486 4.352 4.352 4.352 2.62 2.62 5.2181 3.486 5.2181 4.352 6.0841 5.2181 6.9501 6.0841 6.0841 5.2181 7.8162 7.8162 8.6822 9.5482 9.6527 11.1309 12.7132 1.77 2.0094 2.408 3.9244 4.352 4.889 2.408 2.0094 2.31 2.0831 2.93 5.5281 5.755 4.9081 3.8846 3.0875 5.6166 4.8195 2.4491 3.9535 4.7506 3.8151 7.4871 6.621 5.4735 5.872 5.8381 5.2181 4.5981 8.4362 7.8162 7.1962 8.6822 9.192 13.2148 13.0776 12.2116 1.6074 0.6369 1.771 -2.595 -0.095 -1.095 -2.595 -0.0017 -1.095 0.405 -0.595 0.905 0.405 -0.595 -1.595 1.405 -1.595 0.905 1.905 -1.095 1.405 -1.595 1.905 -0.095 1.405 0.405 2.905 0.405 1.405 -0.095 0.405 1.3995 0.7414 1.4459 0.405 -0.4873 -1.1776 1.3434 1.025 -1.905 1.9876 1.2973 -1.0581 -1.905 -2.1319 0.3681 1.215 1.4419 2.38 2.38 -0.6201 -0.6201 2.081 0.9301 0.9301 -2.905 -0.405 1.715 0.5127 -0.1776 2.905 3.525 2.905 1.405 2.025 1.405 -0.715 1.8144 1.0815 1.9475 1.8103 8 8 8 8 6 6 6 5 6 5 8 1 1 8 8 9 10 12 13 15 24 31 32 33 31 33 17 35 3 18 4 28 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 815 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3800600000000000000000000000000160000000300000000000000000018000001E04000800000F1CA5D602A28912081608AC03A4F24C0082F1A0610A38008815102018081416A0210002500005E00008A00788EEE4EF00000000000000004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-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>,8<I>Z</I>,13<I>R</I>,14<I>S</I>,15<I>R</I>)-2,14-dihydroxy-1,9,15-trimethyl-6-[(<I>E</I>)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,8Z,13R,14S,15R)-1,9,15-trimethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2S,6S,8Z,13R,14S,15R)-2,14-dihydroxy-1,9,15-trimethyl-6-[(E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadec-8-ene-4,16-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H37NO5S2/c1-15-7-6-8-18-13-26(4,24(31)17(3)23(18)30)21(28)12-22(29)32-20(10-9-15)16(2)11-19-14-34-25(27-19)33-5/h9,11,14,17-18,20-21,23,28,30H,6-8,10,12-13H2,1-5H3/b15-9-,16-11+/t17-,18-,20+,21+,23-,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKYKAUMMRMNOLA-DNEARMEBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.21131563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H37NO5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C2CCCC(=CCC(OC(=O)CC(C(C2)(C1=O)C)O)C(=CC3=CSC(=N3)SC)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]([C@@H]2CCC/C(=C\C[C@H](OC(=O)C[C@@H]([C@@](C2)(C1=O)C)O)/C(=C/C3=CSC(=N3)SC)/C)/C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.21131563 34 6 6 0 2 2 0 0 1 -1