132944 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 85 86 87 88 89 90 91 92 93 94 95 96 8 8 8 8 8 8 8 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 16 17 17 18 19 19 20 20 20 20 21 22 23 23 24 24 25 26 26 27 27 28 29 29 30 31 32 33 34 34 35 35 36 37 37 38 38 38 39 39 39 40 41 41 42 42 43 43 45 46 47 47 48 48 49 49 50 50 51 51 53 53 54 54 56 56 57 57 58 58 59 59 18 25 18 28 21 26 17 67 23 71 32 39 30 78 33 83 36 84 40 87 44 88 45 89 52 94 55 95 60 96 17 19 24 61 18 62 29 21 25 22 23 27 63 22 30 26 64 28 33 31 34 65 32 36 37 41 42 31 66 35 43 47 48 38 45 46 44 68 40 69 70 40 51 72 73 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9.3857 10.3236 7.1083 5.4352 4.5305 3.721 11.9146 11.841 5.613 6.5649 6.8495 5.1764 8.5566 5.8835 4.7776 5.7295 4.8358 7.6578 8.6264 6.8288 7.7973 6.8985 7.1388 6.8792 9.2741 8.8704 7.3794 10.422 8.5166 3.4146 11.7794 11.4405 7.8642 9.4301 9.8116 7.7072 4.9968 4.4359 12.3536 11.1306 5.577 7.119 7.2879 4.5775 6.1945 12.142 4.2235 5.7656 10.9604 2.3057 13.3277 7.6146 9.1836 6.2715 7.8406 5.0258 3.4463 6.1128 2.835 2.9485 -0.3113 4.9948 -2.8756 -3.2757 0.6388 -0.2659 -0.3323 -5.7651 0.2744 -3.0107 7.0099 -3.5929 -6.5518 2.1802 4.1288 3.1462 1.3146 -1.2711 0.2745 -0.1893 -1.8778 1.3856 1.8738 -1.3947 -1.706 2.0149 4.1121 0.3931 1.4316 -2.7033 0.3544 -1.9442 -3.1382 -1.1436 1.6567 -4.1757 -4.3151 -4.7681 4.8192 4.3709 -0.0264 0.6292 -2.5758 -1.5785 -1.4955 -2.9425 5.7851 5.3368 -4.8743 6.0439 -2.0451 -3.4921 -3.0434 -4.4359 -5.8718 -4.9951 -6.431 -5.9927 1.3592 4.4703 -2.1189 -2.1507 -2.0135 1.7843 4.9948 2.0524 -4.0156 -4.7384 -3.2203 -4.9335 -5.1178 4.6587 3.9325 -0.6391 -1.2298 1.2355 -0.8765 -3.2207 6.2235 5.4973 -0.8793 -0.3947 -1.7668 -4.111 -6.0326 0.6664 -2.662 -3.8174 -6.1436 -4.7233 -7.0495 7.1703 -3.3147 -7.1703 5 3 6 8 8 5 8 8 5 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 19 20 21 22 23 24 24 25 26 27 27 28 29 29 30 32 33 34 34 35 36 37 39 40 41 42 43 45 47 48 49 50 51 51 53 54 56 57 58 59 61 4 29 21 25 63 22 30 5 28 33 31 34 32 36 37 41 42 31 35 43 47 48 45 46 44 51 10 49 50 44 46 53 54 52 52 56 57 55 55 58 59 60 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C000000000000000000000000000000000000003468D1A30000120000915400001A00000800000D14A09802300E800006008002204200000208002020000888000608881D372286311AA27820A5C0150FB807C0E0FC0EA0000208000800004000041000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,5<I>R</I>,6<I>R</I>,7<I>S</I>,13<I>R</I>)-5,13-bis(4-hydroxyphenyl)-7-[(2<I>R</I>,3<I>S</I>)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2<I>H</I>-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>15,20</SUP>]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-2-(4-hydroxyphenyl)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,5R,6R,7S,13R)-5,13-bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2/t30-,37-,38-,39+,40+,41+,44?,45+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMDYNLFGCCRGRX-NSJNBNEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 816.20542044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H36O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 816.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@H]6C([C@@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC=C(C=C8)O)O)O)C9=CC=C(C=C9)O)O)O)O)C1=CC=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 259 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 816.20542044 60 8 7 1 0 0 0 0 1 -1