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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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 8.589 8.2527 6.9153 8.22 8.0032 11.8162 10.9949 11.1322 11.5968 6.4016 8.8692 3.6742 10.6012 7.589 9.607 8.0867 9.1025 9.089 7.089 6.089 6.089 10.378 9.2038 10.0889 10.1886 8.8618 10.8314 10.4894 9.5046 9.7352 5.2229 10.6012 8.0032 9.7352 11.4673 8.561 7.1371 10.6012 11.4673 8.9031 6.955 6.2711 8.8692 5.7229 9.1898 5.3052 5.9757 7.1371 4.5981 9.8879 5.4641 4.5981 6.7144 3.732 12.459 2.866 2 7.5988 10.0781 7.502 8.994 9.6854 7.6716 5.469 6.089 6.6259 9.9831 10.856 10.7728 9.4159 9.9766 10.7256 8.4633 8.3249 11.23 10.2774 9.7166 8.9677 9.7352 4.686 4.9129 8.5858 9.5232 9.1246 8.2165 11.6793 12.0778 7.9505 7.6741 10.9998 10.2027 12.0778 11.6793 7.265 7.4919 6.645 5.805 8.9733 9.7708 9.4063 5.5672 4.7973 5.7636 5.3931 6.1878 7.7571 7.1371 6.5171 4.5981 9.7802 10.4985 9.9955 5.956 10.9201 6.6334 7.3291 6.7953 3.3335 4.1306 12.934 12.8575 11.9841 6.9744 2.866 1.4631 2 -3.9262 -5.7978 -5.777 -2.5651 -0.5119 3.685 -3.4835 5.5644 -1.9183 -0.5034 -2.0119 0.4225 -1.0119 -3.9262 -3.9339 -4.8117 -4.8156 -3.0601 -4.7922 -4.7922 -3.7922 -4.5708 3.2663 -3.0601 3.0926 4.206 3.8587 4.7984 4.972 -0.5119 -3.2922 -2.0119 0.4881 0.4881 -0.5119 2.5002 0.9881 0.9881 0.4881 1.5605 -3.2922 0.4881 -1.0119 -2.4261 -6.147 0.7469 -6.1191 1.9881 -0.9602 1.3869 -1.4602 0.0398 -2.5567 -1.4602 4.4511 -0.9602 -1.4602 -3.0762 -3.5308 -5.0181 -5.4261 -5.0269 -5.0042 -4.7922 -5.4122 -4.1022 -5.0488 -4.9656 -4.0928 2.6836 2.51 2.7826 4.6809 3.896 4.3336 5.381 5.5546 5.282 -1.3619 -2.9822 -3.8291 0.276 1.0707 0.3804 -1.9452 -1.0945 -0.4043 2.6079 1.2981 1.463 1.463 0.3804 1.0707 -3.8291 -2.9822 -2.7552 0.0793 -6.728 -6.3635 -5.566 1.3088 1.1025 -5.5365 -6.3312 -6.7017 1.9881 2.6081 1.9881 -1.5802 0.7763 1.2792 1.9975 -1.0828 6.147 -3.1714 -2.6376 -1.942 -1.9352 -1.9352 4.0525 4.926 4.8496 -0.7406 -0.3402 -1.1502 -2.0802 6 6 6 6 5 6 6 6 5 5 5 5 5 5 14 15 16 18 19 21 23 27 28 30 33 37 42 49 58 22 2 4 3 41 36 6 8 79 40 48 10 54 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1480 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3C000000000000000000000000000000000000003C4880000000000000000000001E00000800000D3CE180060208030006008802A1D21802000000200000080801C8000813141600A12407500007A6009F2003D8ECF4CE00000000000000004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>,18<I>Z</I>,21<I>S</I>,23<I>S</I>,24<I>R</I>,25<I>S</I>,27<I>R</I>)-1,14-dihydroxy-12-[(<I>E</I>)-1-[(1<I>R</I>,3<I>R</I>,4<I>R</I>)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.0<SUP>4,9</SUP>]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-allyl-1,14-dihydroxy-12-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJJXYPPXXYFBGM-LJIGMGMYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.48197664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H69NO12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 804.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.48197664 57 14 14 0 2 2 0 0 1 -1