394185 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 23 25 25 25 26 26 26 27 28 29 29 29 30 31 31 32 32 33 33 33 34 34 34 13 17 14 24 13 53 18 56 21 58 24 27 30 10 11 14 17 12 13 35 15 20 36 16 21 22 18 19 37 18 25 38 19 23 39 40 41 42 43 44 24 26 45 27 46 47 48 49 28 29 50 51 52 30 54 55 28 57 59 60 61 31 32 62 33 34 63 64 65 66 67 68 1 1 1 1 1 1 1 1 1 1 2 2 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 1 2 1 1 1 1 1 1 1 1 1 9 10 14 11 17 2 1 10 9 12 13 35 1 1 11 9 20 15 36 2 1 12 10 21 16 22 2 1 13 1 10 3 18 2 1 14 2 9 19 37 1 1 15 11 25 18 38 2 1 16 12 19 23 39 1 1 18 4 13 15 42 1 1 20 11 26 24 45 2 1 21 5 12 27 46 1 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 8.3867 7.2181 9.4661 8.1001 10.7504 5.4481 12.5852 4.5806 8.1001 8.9661 7.2341 9.8759 8.9661 8.1161 7.2341 9.9002 7.9867 8.1001 9.0144 6.3241 10.7855 9.8524 10.8358 6.316 6.368 5.4639 11.7332 11.7585 10.8478 4.5921 3.7319 2.8602 2 2.8486 9.3911 6.4979 8.1229 7.2341 9.9104 7.5595 7.4347 7.5632 8.621 9.4192 5.7842 11.3119 10.4722 9.8378 9.2325 6.678 5.8311 6.058 9.1561 5.8679 5.0709 7.5632 12.3015 11.2762 10.2279 10.8553 11.4678 3.7391 2.3162 1.4667 1.6838 2.2287 2.8414 3.4686 0.9165 -1.9492 1.9861 2.6201 1.205 -1.925 0.2208 -1.3667 -0.3799 0.1201 0.1201 -0.3679 1.1201 -1.4214 1.1201 -1.4 0.2237 1.6201 -1.9303 -0.3868 0.2056 0.6318 -1.9302 -1.4284 1.6201 0.1232 -0.3027 -1.3778 -2.9301 -0.3667 0.1432 -0.3467 0.1633 -1.3466 -0.616 0.5451 -2.2714 1.7401 -2.25 0.6731 -0.0587 1.9301 -2.4095 -2.4 -0.6916 0.5333 0.6464 1.2516 0.6172 2.157 1.9301 1.0831 2.523 0.5935 0.6027 2.9301 -1.6772 1.5337 -2.9375 -3.55 -2.9226 0.7632 0.6966 0.4795 -0.37 -1.3395 -1.9666 -1.3538 6 5 6 6 6 6 5 5 5 6 6 9 10 11 12 13 14 15 16 18 20 21 17 35 36 22 3 37 25 39 4 26 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C00000000000000000000000000000120000000346081000480000048900000001A00000800000F14A080020208000006008802A0D2080200000020000000080140004811101200010002400005C0000F0103CBECFCCF8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxo-pent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>,7<I>R</I>,8<I>R</I>,11<I>R</I>,13<I>S</I>,17<I>S</I>,18<I>S</I>,19<I>R</I>)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.0<SUP>1,7</SUP>.0<SUP>4,19</SUP>.0<SUP>13,18</SUP>]nonadec-14-ene-9,16-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-8-(4-methyl-2-oxopent-3-enyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-6,14,18-trimethyl-8-(4-methyl-2-oxidanylidene-pent-3-enyl)-4,5,17-tris(oxidanyl)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,4R,5R,6R,7R,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-8-(2-keto-4-methyl-pent-3-enyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H34O8/c1-11(2)6-14(27)8-15-19-13(4)20(29)26(32)23-24(5)16(12(3)7-17(28)21(24)30)9-18(34-22(15)31)25(19,23)10-33-26/h6-7,13,15-16,18-21,23,29-30,32H,8-10H2,1-5H3/t13-,15-,16+,18-,19-,20-,21-,23-,24-,25+,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQKZHMCFLCFWHD-NXCIYNMCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.22536804 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H34O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)CC(=O)C=C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)CC(=O)C=C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.22536804 34 11 11 0 0 0 0 0 1 -1