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3.9786 4.6845 5.4382 5.7822 6.3398 6.0043 2.0637 1.2458 6.1337 0.5861 0.3436 6.5723 7.3147 6.8482 3.5719 3.586 3.6671 0.8209 1.444 3.0284 1.3404 2.2117 2.3099 2.8063 3.3782 1.1858 1.9155 5.5174 6.038 5.3325 -0.5207 1.6339 0.9953 0.1867 0.1971 -0.5346 -1.0093 -1.0926 5.0226 -0.3209 0.4953 0.8157 -1.3891 -1.1675 -4.2778 -2.7854 -3.3878 -4.129 -2.2948 -1.7312 -2.5737 -2.331 -4.7561 -6.1151 -1.0058 -1.8263 -7.181 -6.684 -7.0068 -7.298 0.7412 0.7631 -0.1135 -6.0944 -5.3889 -4.8682 -5.0188 -3.8252 5 5 5 6 5 6 5 6 5 5 5 5 6 5 6 5 6 6 6 15 16 17 20 23 24 26 29 32 34 38 40 45 46 47 48 51 54 55 1 27 62 67 72 33 37 7 83 36 43 97 53 108 109 12 112 13 61 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000122448912244890000480000000000000001A00000800000D54A080020208000006008802A0D2080200000020000008080140000819141600210422500005E0000FA003CAECFCCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyl-tetrahydropyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyl-2-oxanyl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,5<I>R</I>,7<I>R</I>,8<I>E</I>,10<I>E</I>,12<I>R</I>,14<I>S</I>,16<I>R</I>,19<I>R</I>,20<I>S</I>,24<I>R</I>,27<I>S</I>,28<I>S</I>,29<I>R</I>,32<I>R</I>,33<I>R</I>,35<I>S</I>)-14-[(2<I>S</I>,3<I>R</I>,4<I>R</I>)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1<SUP>1,35</SUP>.1<SUP>2,5</SUP>.1<SUP>20,24</SUP>.1<SUP>24,27</SUP>.1<SUP>29,32</SUP>.0<SUP>12,16</SUP>]tritetraconta-8,10-diene-18,31-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-5,7,9,19,29,35-hexamethyl-14-[(2S,3R,4R)-4-methyl-2,3-bis(oxidanyl)oxan-2-yl]-28-oxidanyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyl-tetrahydropyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTKFEDGHUVZLPL-LLUYWJARSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 858.47655690 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C47H70O14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 859.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCOC(C1O)(C2CC3C(O2)C=CC(=CC(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)C)C)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)C)C)C)/C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 178 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 858.47655690 61 19 19 0 2 2 0 0 1 -1