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4.2184 8.5998 9.3627 9.7949 2.972 11.6491 12.4952 12.265 6.8683 12.4818 5.6814 7.5383 8.4139 8.3692 6.4059 2.3903 2.7668 3.5586 7.9267 7.2759 6.6883 -2.6562 0.1705 -3.0009 2.3151 -3.5297 -1.9865 1.5789 0.082 -1.478 3.7783 -2.0758 0.5789 1.3836 -0.2258 2.1464 0.5789 1.4449 -0.2871 1.4449 -0.2871 1.0789 0.0789 0.4053 -0.9527 -0.0105 -0.4211 -1.714 0.7508 0.2317 -1.533 1.5789 0.0789 1.7476 -1.4626 1.0789 -1.1336 -2.2942 -1.9904 2.1769 1.2818 -3.1003 -0.428 -2.1515 -0.4111 0.5736 -1.4696 -1.184 -3.2911 2.6062 3.1737 -4.0641 -1.9662 -3.8586 3.1299 -2.8371 3.603 3.4649 -2.6566 3.0356 -3.7793 4.4636 1.657 2.0555 -0.8977 -0.4992 2.0555 1.657 -0.4992 -0.8977 1.9729 0.9879 -0.2052 -1.5369 0.5737 -2.1859 0.2816 -0.3302 -0.9353 2.3656 -0.5239 -1.2458 -1.7434 -2.6787 1.617 1.8072 1.6111 0.7565 0.0638 -0.8097 -0.8861 1.1562 0.7856 -0.009 -1.765 -0.9676 -0.603 1.8094 0.7546 -3.5572 2.0463 2.8724 3.1662 3.5256 -4.2295 -4.6617 -3.8988 2.9331 -2.5043 -2.2741 -1.4281 -4.4636 -0.2217 4.2211 -3.1168 -3.072 -2.1964 2.4176 -3.5716 -4.3635 -3.987 4.4952 5.0828 4.432 3 3 8 8 3 3 3 8 3 8 3 8 3 3 8 24 25 26 26 27 28 30 32 33 34 37 38 39 41 42 36 2 32 34 1 40 47 42 4 38 6 46 49 51 46 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1870 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001220000003C4080000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C02820800242000088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21E)-2,15,17-trihydroxy-1'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9Z,19Z,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9<I>Z</I>,19<I>Z</I>,21<I>E</I>)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1&apos;-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1<SUP>4,7</SUP>.0<SUP>5,31</SUP>.0<SUP>26,30</SUP>]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4&apos;-piperidine]-13-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9Z,19Z,21E)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9Z,19Z,21E)-2,15,17-trihydroxy-1'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATEBXHFBFRCZMA-URACGSJNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.44150881 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H62N4O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 847.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1/C=C\C=C(\C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(=C(C6=C5C(=O)C(O6)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 206 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 846.44150881 61 9 0 9 3 3 0 0 1 -1