5318088 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 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 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 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 18 19 19 20 21 21 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 9 15 20 48 22 53 23 54 33 55 34 56 8 9 11 35 13 15 16 36 12 14 17 37 14 18 13 38 39 19 20 21 25 26 27 28 23 40 22 41 24 22 42 24 43 29 44 30 45 31 46 32 47 33 49 33 50 34 51 34 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 7 8 9 11 35 1 1 9 1 7 16 36 1 1 10 12 17 14 37 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 6.8182 7.6575 10.4197 4.3574 2.3649 10.1261 6.9896 7.8906 6.3426 8.3906 6.7671 9.014 8.7915 7.3906 7.7967 5.3482 8.8244 5.7348 9.6611 7.025 8.6528 9.5913 5.3468 5.9962 4.9423 4.7596 8.2611 9.8216 3.9479 3.7652 8.695 10.2555 3.3593 9.6922 7.6542 5.999 9.0067 9.5726 9.4006 5.3539 10.2166 8.6041 5.772 5.3072 5.0112 7.6429 10.1709 7.4377 3.6963 3.4003 8.3458 10.8738 10.3757 4.1287 2 10.7444 -2.9229 2.1989 -3.4807 0.9183 -1.6338 4.0528 -1.3078 -1.7417 -2.0558 0.4489 -0.3329 -0.3329 -1.3078 0.4489 -2.7791 -1.9503 1.3499 -0.1936 -1.8813 1.4243 -3.3725 -2.9206 0.7731 1.5875 -1.0364 -2.7587 2.1761 1.4246 -0.9309 -2.6532 3.0771 2.3256 -1.7393 3.1518 -0.7779 -2.5719 0.5183 -0.6019 0.1518 -0.6827 -1.6058 -3.9906 2.1655 -0.5351 -3.3254 2.1298 0.9124 2.7786 -0.3642 -3.1545 3.5894 2.3719 -4.0991 1.4946 -2.135 4.0991 6 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 9 10 11 11 13 14 15 16 16 17 17 18 19 20 21 23 25 26 27 28 29 30 31 32 35 13 15 16 17 14 18 19 20 21 25 26 27 28 23 22 24 22 24 29 30 31 32 33 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 701 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07838000000000000000000000000000001200000003060C1800600000048915400001A00000800000D14A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,8<I>S</I>,16<I>S</I>)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0<SUP>2,7</SUP>.0<SUP>14,17</SUP>]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJCVXDDMIRXVJA-YNOBPPCASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.14163842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H22O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.14163842 34 3 3 0 0 0 0 0 1 -1