5281051 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 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 34 35 36 37 37 37 38 38 38 25 26 27 49 28 50 29 51 30 52 31 53 32 54 10 11 13 12 14 15 19 16 20 17 21 18 22 16 23 24 18 27 28 25 29 26 30 25 31 26 32 33 37 34 38 35 36 33 34 35 36 39 40 41 42 43 44 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 3.489 9.5494 7.8136 8.6657 2.5501 8.7654 4.3263 10.4039 6.0688 6.9348 5.1588 6.9508 6.0688 7.8008 5.1507 6.0528 6.9348 7.8008 4.3194 7.828 5.2105 8.6603 4.2357 6.0789 4.345 8.6737 6.9447 8.6716 3.3932 7.8781 5.197 9.5427 3.351 6.9977 6.07 9.5484 4.2068 5.2277 2.8031 7.0204 6.0688 10.0859 3.5871 4.1889 4.8266 4.9023 4.6999 5.553 7.8173 9.2008 2 8.7929 4.3204 10.9438 1.7794 -1.7196 3.2557 2.7638 0.3321 -3.2563 3.2495 -0.2594 0.2497 -0.2503 -0.2572 -1.2918 1.2497 0.2497 -1.2988 -1.8196 1.7497 1.2497 0.2711 -1.7546 1.7466 -0.2451 -1.7969 -2.8611 1.2624 -1.2367 2.7609 1.7638 -0.2058 -2.7952 2.7578 0.2488 -1.2468 -3.3522 3.2683 1.26 -2.7965 -3.3859 -1.5369 -3.9717 3.8883 1.5691 -2.7786 -3.4162 -2.8144 -2.8581 -3.7113 -3.9136 3.8757 3.077 0.0462 -3.8757 3.8695 0.0455 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 27 28 29 30 31 32 10 11 13 12 14 15 19 16 20 17 21 18 22 16 23 24 18 27 28 25 29 26 30 25 31 26 32 33 34 35 36 33 34 35 36 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 981 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003060C1830000000000C15400001A00000800000C048098003206C00002008802A05200000200002420000088010608C808273682151280714025E015089907C8ECF4CEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.1<SUP>2,10</SUP>.0<SUP>3,8</SUP>.0<SUP>4,25</SUP>.0<SUP>19,27</SUP>.0<SUP>21,26</SUP>.0<SUP>14,28</SUP>]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5,24-dimethyl-7,11,13,16,18,22-hexakis(oxidanyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,7,10,12,14(28),15(27),16,18,21,23-tridecaene-9,20-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BTXNYTINYBABQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.08451746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H16O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C3=C4C5=C(C(=CC(=C5C2=O)O)O)C6=C7C4=C8C(=C13)C(=CC(=C8C(=O)C7=C(C=C6O)O)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.08451746 38 0 0 0 0 0 0 0 1 -1