5488537 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 76 77 78 79 80 81 82 83 84 8 8 8 8 8 8 8 8 7 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 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 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 35 35 35 36 36 36 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 44 45 45 46 46 47 48 49 49 49 50 50 50 29 79 30 80 31 81 32 82 33 34 43 83 44 84 23 45 61 24 46 62 12 13 17 14 18 15 19 16 20 16 29 30 21 27 22 28 31 33 32 34 22 37 38 25 35 51 26 36 52 29 31 30 32 33 43 34 44 39 53 54 40 55 56 47 49 48 50 41 57 58 42 59 60 45 63 64 46 65 66 47 48 67 68 69 70 71 72 73 74 75 76 77 78 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 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 23 9 25 35 51 3 1 24 10 26 36 52 3 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 76 77 78 79 80 81 82 83 84 8.6657 7.8136 10.4039 4.3263 9.5494 3.489 8.7654 2.5501 11.2805 6.9333 6.9348 6.0688 7.8008 6.0688 7.8008 6.9348 6.9508 5.1588 8.6603 5.2105 6.0528 5.1507 10.4153 6.0682 9.5484 6.07 7.828 4.3194 8.6716 6.9447 9.5427 5.197 8.6737 4.345 10.4171 5.2012 6.0789 4.2357 11.284 5.1995 12.1491 6.0646 7.8781 3.3932 12.1474 6.9315 6.9977 3.351 5.2277 4.2068 10.4142 6.6056 10.2061 9.8063 4.5905 4.9902 11.6834 10.8863 4.9864 4.5891 11.2793 7.4708 12.7595 12.3622 6.4623 5.6652 12.3584 12.7581 7.5423 7.1425 7.0204 2.8031 4.9023 4.6999 5.553 3.5871 4.1889 4.8266 9.2008 7.8173 10.3981 4.3204 8.7929 2 1.5675 2.0594 -1.4557 2.0532 -2.9159 0.5831 -4.4526 -0.8642 0.0607 3.5736 -1.4466 -0.9466 -0.9466 0.0534 0.0534 0.5534 -2.4881 -1.4535 -1.4414 0.5503 -3.0159 -2.4951 0.5622 3.072 0.0637 2.072 -2.9509 -0.9252 0.5676 1.5646 -0.9475 1.5615 -2.433 0.0661 1.5622 3.5705 -4.0574 -2.9932 2.0606 4.5705 1.5591 5.072 -3.9915 -1.4021 0.5591 4.5736 -4.5484 -2.4431 -4.5822 -3.9928 -0.0578 2.763 2.1452 1.4556 3.6771 2.9875 2.5349 2.5363 5.1527 4.4617 -0.5593 3.2645 1.4504 2.1413 5.5477 5.5463 -0.0239 0.6657 4.467 5.1566 -5.168 -2.7332 -4.0544 -4.9075 -5.1099 -3.9749 -4.6126 -4.0107 1.8807 2.6794 -2.0757 2.6732 -5.072 -1.1501 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 37 38 43 44 12 13 17 14 18 15 19 16 20 16 29 30 21 27 22 28 31 33 32 34 22 37 38 25 26 29 31 30 32 33 43 34 44 47 48 47 48 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3C000000000000000000000000000000000000003C78C1830000000000C15400001E00100800000C2CC198043206C2C002008802A05200008200002420000088810E0CC808273682951384714867F015889907D8EDF4DEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(2-piperidyl)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-dimethyl-6,23-bis(2-piperidinyl)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 Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-di(piperidin-2-yl)octacyclo[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-dimethyl-6,23-di(piperidin-2-yl)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 Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 13,16-dimethyl-5,7,11,18,22,24-hexakis(oxidanyl)-6,23-di(piperidin-2-yl)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 Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(2-piperidyl)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/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ROFJUMITFMRBRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.23151605 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H34N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 180 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.23151605 50 2 0 2 0 0 0 0 1 -1